We have considered a system consisting of two coupled quantum dots containing two electrons, i.e.... more We have considered a system consisting of two coupled quantum dots containing two electrons, i.e., two quantum dots next to each other with one excess electron each, subjected to an uniform magnetic field perpendicular to the quantum dots plane. The effect of different confinement potential profiles under which the electrons are subjected is studied. This study has been performed in the light of interest in fundamental logical quantum-gate operations: we have been concerned in analysing the behaviour of the main physical quantities which should be involved in a two-qubit quantum-gate operation for two different profiles of confinement found in literature. Our purpose was to establish how sensitive the physical quantities are to the confinement profile and in which range of magnetic field this issue can be critical.
espanolEn este trabajo estudiamos la influencia del conjunto de bases de orbitales atomicos sobre... more espanolEn este trabajo estudiamos la influencia del conjunto de bases de orbitales atomicos sobre la determinacion de la curva de energia potencial (CEP) correspondiente al estado fundamental (formula) de la molecula diatomica Hidruro de Litio. La energia electronica del LiH es calculada, en los marcos de la aproximacion Born-Oppenheimer, a nivel ICC usando los conjuntos de funciones base cc-pVXZ (X=D, T and Q). A partir de las CEP calculadas, determinamos los niveles de energia vibracional y respectivas constantes espectroscopicas. Los resultados obtenidos son comparados con valores experimentales y teoricos publicados previamente. EnglishIn this work we stufy the influence of atomic orbital bases sets in the determination of ground state (formule) potential energy curve of Lithium Hydride diatomic molecule. The electronic energies of LiH are calculated, within the Born-Oppenheimer approximation, at the full Configuration Interaction level using cc-pVXZ (X=D, T and Q) basis sets. F...
Journal of Physics B: Atomic, Molecular and Optical Physics, 2021
We give a basic explanation for the oscillating properties of some physical quantities of a two-e... more We give a basic explanation for the oscillating properties of some physical quantities of a two-electron quantum dot in the presence of a static magnetic field. This behaviour was discussed in a previous work of ours (Maniero et al 2020 J. Phys. B: At. Mol. Opt. Phys. 53 185001) and was identified as a manifestation of the de Haas–van Alphen effect, originally observed in the framework of diamagnetism of metals in the 30s. We show that this behaviour is a consequence of different eigenstates of the system assuming, in a certain interval of the magnetic field, the condition of the lowest energy singlet and triplet states.
Journal of Physics B: Atomic, Molecular and Optical Physics, 2020
We study the system consisted of two electrons in a quantum dot with a three-dimensional harmonic... more We study the system consisted of two electrons in a quantum dot with a three-dimensional harmonic confinement potential under the effect of a magnetic field. Specifically, two different confinement conditions are considered, one isotropic three-dimensional and the other anisotropic quasitwo-dimensional. Singlet and triplet lowest states properties as the energy, the exchange coupling, the two-electron density function and the spatial spreading of the two electrons in terms of the variance along the x-direction are analyzed. In this study we employ the full configuration interaction method with Cartesian anisotropic Gaussian-type orbitals as basis set. These functions allow to explore the confining characteristics of a potential due to their flexibility of using different exponents for each direction in space. The convergence of the results, depending on the size of the set of basic functions, is examined and the oscillations of different physical quantities, concerning the singlet and triplet states, as a function of the magnetic field are discussed. 1.
Journal of Physics B: Atomic, Molecular and Optical Physics, 2019
We have studied a system consisted of two coupled quantum dots containing two electrons subjected... more We have studied a system consisted of two coupled quantum dots containing two electrons subjected by a laser field. The effect of the laser is described by the dressed-band approach involving the concept of the conduction/valence effective mass, valid far from resonance. The interaction between the electrons and the quantum dots is described by a phenomenological tridimensional potential, which simulates quantum dots in GaAs heterostructure. In this study we have employed the approach already presented in a previous work [Olavo et al., J. Phys. B: At. Mol. Opt. Phys. 49, 145004 (2016)]. We have used a code based on the full interaction configuration method. We have employed as basis set the Cartesian anisotropic Gaussian-type orbitals which allows one to explore the confining characteristics of a potential due to their flexibility of using different exponents for each direction space. We present an analysis based on the energy levels of the singlet and triplet as function of the confinement parameters.
Journal of Physics B: Atomic, Molecular and Optical Physics, 2016
We have developed a computational code based on the Hartree–Fock and full interaction configurati... more We have developed a computational code based on the Hartree–Fock and full interaction configuration approaches which allows the study of N-electron confined quantum systems with different confining potentials and external conditions. The code employs Cartesian anisotropic Gaussian-type orbitals as the atomic basis set, which enables the use of different exponents for each direction space in order to better exploit the characteristics of the confining potential. As an illustration, we have employed it to study a system consisting of two electrons confined by a three-dimensional harmonic potential for different values of confinement strength, leading to different confinement conditions: an isotropic three-dimensional and an anisotropic oblate (or quasi-two dimensional) quantum dot. A central aspect of this study is to propose efficient procedures for choosing the exponents of the atomic basis functions. In particular, we note that the use of more than one function for each atomic orbital can improve the convergence of the electronic energy levels. The present results are compared with other theoretical values published previously.
Photoionization and photofragmentation studies of formic acid (HCOOH) are performed for the valen... more Photoionization and photofragmentation studies of formic acid (HCOOH) are performed for the valence shell electron ionization process. The total and partial ion yield of gaseous HCOOH were collected as a function of photon energy in the ultraviolet region, between 11.12 and 19.57 eV. Measurements of the total and partial ion yield of gaseous formic acid molecule are performed with a time-of-flight mass spectrometer at the Synchrotron Light Brazilian Laboratory. Density functional theory and time dependent density functional theory are employed to calculate the ground and excited electronic state energies of neutral and ionic formic acid as well as their fragments and normal vibration modes. The ionization potential energies, the stability of electronic excited states of HCOOH(+), and the energies of opening fragmentation channels are estimated from theoretical-experimental analysis. Additionally, the main formic acid photofragmentation pathways by exposition of photons within that energy range are determined experimentally. These produced ions primarily have the following mass/charge ratios: 46 (HCOOH(+)), 45 (COOH(+)), 29 (HCO(+)), and 18 (H(2)O(+)).
Journal of Physics B: Atomic, Molecular and Optical Physics, 2008
ABSTRACT We propose a two-step genetic algorithm (GA) to fit potential energy curves to both ab i... more ABSTRACT We propose a two-step genetic algorithm (GA) to fit potential energy curves to both ab initio and spectroscopic data. In the first step, the GA is applied to fit only the ab initio points; the parameters of the potential so obtained are then used in the second-step GA optimization, where both ab initio and spectroscopic data are included in the fitting procedure. We have tested this methodology for the extended-Rydberg function, but it can be applied to other functions providing they are sufficiently flexible to fit the data. The results for NaLi and Ar2 diatomic molecules show that the present method provides an efficient way to obtain diatomic potentials with spectroscopic accuracy.
Journal of Physics B: Atomic, Molecular and Optical Physics, 2010
A novel model potential for modelling the environment of atoms and molecules inside fullerenes is... more A novel model potential for modelling the environment of atoms and molecules inside fullerenes is proposed. The model takes into consideration that the electrons of the guest atom or molecule are affected by an attractive short-range Gaussian shell to simulate the C n cage. As a test case, the present model is employed to study the electronic structure of an endohedrally confined hydrogen atom by C 36 and C 60 fullerenes. This study is performed using a new implementation of the p-version of the finite-element method by a self-consistent finite-element methodology. The results are then compared with previous ones obtained by using other short-range model potentials.
A new potential energy surface is proposed for the ground electronic state of LiH2 and the quantu... more A new potential energy surface is proposed for the ground electronic state of LiH2 and the quantum wave packet calculation for LiH+H reaction is performed. The full configuration interaction method and an aug-cc-pVQZ basis set are employed to calculate the potential energy for a set of criteriously selected geometries. The many-body expansion procedure is used to describe the analytical PES
A combined Monte Carlo simulation with semiempirical quantum mechanics calculations has been perf... more A combined Monte Carlo simulation with semiempirical quantum mechanics calculations has been performed to investigate the structure of hydrated fullerene (C 60 HyFn) and the influence of hydration on its UV-vis spectra. The statistical information of the C 60 fullerene aqueous solution (C 60 FAS) is obtained from NPT ensemble including one C 60 fullerene immerses in 898 water molecules. To obtain an efficient ensemble average, the auto-correlation function of the energy has been calculated. The analyzed center-of-mass pair-wise radial distribution function indicates that, on average, there are 65 and 151 water molecules around the first and second hydration shells, respectively, of a single C 60 molecule. To calculate the average UV-vis transition energies of C 60 HyFn, only the statistically uncorrelated configurations are used in the quantum mechanical calculations (INDO/CIS). These involve hundreds of supramolecular structures containing one C 60 fullerene surrounded by the first hydration shell. The calculated average transitions at 268 and 350 nm are in very good agreement with the experimental prediction.
In this work, we use the Shannon informational entropies to study an electron confined in a doubl... more In this work, we use the Shannon informational entropies to study an electron confined in a double quantum dot; we mean the entropy in the space of positions, S r , in the space of momentum, S p , and the total entropy, S t = S r + S p. We obtain S r , S p and S t as a function of the parameters A 2 and k which rules the height and the width, respectively, of the internal barrier of the confinement potential. We conjecture that the entropy S r maps the degeneracy of states when we vary A 2 and also is an indicator of the level of decoupling/coupling of the double quantum dot. We study the quantities S r and S p as measures of delocalization/localization of the probability distribution. Furthermore, we analyze the behaviors of the quantities S p and S t as a function of A 2 and k. Finally, we carried out an energy analysis and, when possible, compared our results with work published in the literature.
Journal of Physics B: Atomic, Molecular and Optical Physics, 2001
A procedure to use a configuration-interaction (CI) wavefunction of the target to determine the p... more A procedure to use a configuration-interaction (CI) wavefunction of the target to determine the potential interaction in the electron-molecule collision theory is proposed. Static, exchange and polarization contributions are obtained explicitly. As a first application the method is used to study elastic scattering by two molecules with different symmetries, H2 and CH4. Differential cross sections (DCS) using Hartree-Fock (HF) and
A method to solve the electronic Schrödinger equation based on the modified partitioning procedur... more A method to solve the electronic Schrödinger equation based on the modified partitioning procedure (MPP) and here denominated extended MPP (EMPP) is presented. We apply this procedure to molecular systems using the Møller-Plesset Hamiltonian. As we will show, it is possible with our approach to develop an optimization procedure to the electronic energy of many-electron systems. An advantage of the EMPP approach is that, in general, its results, with a minor number of configuration state functions, are better than various configuration interaction calculations with a larger number of configurations.
It is presented a theoretical study on electron-CO collisions in the (5-20) eV energy range. Spec... more It is presented a theoretical study on electron-CO collisions in the (5-20) eV energy range. Specifi cally, elastic differential cross sections (DCS) are calculated using the confi guration interaction (CI) method to describe the target. Static and exchange contributions to the interaction potential are obtained exactly from a CI wave function with single and double excitations. The DCS are obtained using the Schwinger variational iterative method (SVIM). It is observed that the discrepancies between Hartree-Fock and CI results are more signifi cant for low energies and small angles.
A procedure to use configuration-interaction (CI) target wave-functions in the electron–molecule ... more A procedure to use configuration-interaction (CI) target wave-functions in the electron–molecule collision theory is applied to study the elastic e−–N2 scattering in the (5–20)eV incident energy range. Correlated static and exchange contributions to the interaction potential are presented. Two different atomic basis sets are used. Differential cross sections (DCS) obtained by using Hartree–Fock or CI wave-functions are presented and compared.
ABSTRACT We present a new accurate potential energy surface (PES) for the ground state H + Li2 re... more ABSTRACT We present a new accurate potential energy surface (PES) for the ground state H + Li2 reaction from full configuration interaction and pseudo-potential calculations. The electronic energies were computed using an atomic orbital basis of 6-311G (2df, 2pd) quality. The results were fitted using a Bond Order polynomial expansion of eighth order. A topological study verified that the geometric configurations, energies, vibrational spectroscopic constants for the complex (HLi2), reactant (Li2), and the product (LiH) of the exothermic (about 34 kcal/mol) H + Li2 fitted PES are in excellent agreement with the experimental data available in the literature. Furthermore, as a preliminary test, quasiclassical trajectories are integrated on the fitted surface to determine the reactive cross-section of the new PES.
Journal of Physics B: Atomic, Molecular and Optical Physics, 2001
A procedure to use a configuration-interaction (CI) wavefunction of the target to determine the p... more A procedure to use a configuration-interaction (CI) wavefunction of the target to determine the potential interaction in the electron-molecule collision theory is proposed. Static, exchange and polarization contributions are obtained explicitly. As a first application the method is used to study elastic scattering by two molecules with different symmetries, H2 and CH4. Differential cross sections (DCS) using Hartree-Fock (HF) and
We have considered a system consisting of two coupled quantum dots containing two electrons, i.e.... more We have considered a system consisting of two coupled quantum dots containing two electrons, i.e., two quantum dots next to each other with one excess electron each, subjected to an uniform magnetic field perpendicular to the quantum dots plane. The effect of different confinement potential profiles under which the electrons are subjected is studied. This study has been performed in the light of interest in fundamental logical quantum-gate operations: we have been concerned in analysing the behaviour of the main physical quantities which should be involved in a two-qubit quantum-gate operation for two different profiles of confinement found in literature. Our purpose was to establish how sensitive the physical quantities are to the confinement profile and in which range of magnetic field this issue can be critical.
espanolEn este trabajo estudiamos la influencia del conjunto de bases de orbitales atomicos sobre... more espanolEn este trabajo estudiamos la influencia del conjunto de bases de orbitales atomicos sobre la determinacion de la curva de energia potencial (CEP) correspondiente al estado fundamental (formula) de la molecula diatomica Hidruro de Litio. La energia electronica del LiH es calculada, en los marcos de la aproximacion Born-Oppenheimer, a nivel ICC usando los conjuntos de funciones base cc-pVXZ (X=D, T and Q). A partir de las CEP calculadas, determinamos los niveles de energia vibracional y respectivas constantes espectroscopicas. Los resultados obtenidos son comparados con valores experimentales y teoricos publicados previamente. EnglishIn this work we stufy the influence of atomic orbital bases sets in the determination of ground state (formule) potential energy curve of Lithium Hydride diatomic molecule. The electronic energies of LiH are calculated, within the Born-Oppenheimer approximation, at the full Configuration Interaction level using cc-pVXZ (X=D, T and Q) basis sets. F...
Journal of Physics B: Atomic, Molecular and Optical Physics, 2021
We give a basic explanation for the oscillating properties of some physical quantities of a two-e... more We give a basic explanation for the oscillating properties of some physical quantities of a two-electron quantum dot in the presence of a static magnetic field. This behaviour was discussed in a previous work of ours (Maniero et al 2020 J. Phys. B: At. Mol. Opt. Phys. 53 185001) and was identified as a manifestation of the de Haas–van Alphen effect, originally observed in the framework of diamagnetism of metals in the 30s. We show that this behaviour is a consequence of different eigenstates of the system assuming, in a certain interval of the magnetic field, the condition of the lowest energy singlet and triplet states.
Journal of Physics B: Atomic, Molecular and Optical Physics, 2020
We study the system consisted of two electrons in a quantum dot with a three-dimensional harmonic... more We study the system consisted of two electrons in a quantum dot with a three-dimensional harmonic confinement potential under the effect of a magnetic field. Specifically, two different confinement conditions are considered, one isotropic three-dimensional and the other anisotropic quasitwo-dimensional. Singlet and triplet lowest states properties as the energy, the exchange coupling, the two-electron density function and the spatial spreading of the two electrons in terms of the variance along the x-direction are analyzed. In this study we employ the full configuration interaction method with Cartesian anisotropic Gaussian-type orbitals as basis set. These functions allow to explore the confining characteristics of a potential due to their flexibility of using different exponents for each direction in space. The convergence of the results, depending on the size of the set of basic functions, is examined and the oscillations of different physical quantities, concerning the singlet and triplet states, as a function of the magnetic field are discussed. 1.
Journal of Physics B: Atomic, Molecular and Optical Physics, 2019
We have studied a system consisted of two coupled quantum dots containing two electrons subjected... more We have studied a system consisted of two coupled quantum dots containing two electrons subjected by a laser field. The effect of the laser is described by the dressed-band approach involving the concept of the conduction/valence effective mass, valid far from resonance. The interaction between the electrons and the quantum dots is described by a phenomenological tridimensional potential, which simulates quantum dots in GaAs heterostructure. In this study we have employed the approach already presented in a previous work [Olavo et al., J. Phys. B: At. Mol. Opt. Phys. 49, 145004 (2016)]. We have used a code based on the full interaction configuration method. We have employed as basis set the Cartesian anisotropic Gaussian-type orbitals which allows one to explore the confining characteristics of a potential due to their flexibility of using different exponents for each direction space. We present an analysis based on the energy levels of the singlet and triplet as function of the confinement parameters.
Journal of Physics B: Atomic, Molecular and Optical Physics, 2016
We have developed a computational code based on the Hartree–Fock and full interaction configurati... more We have developed a computational code based on the Hartree–Fock and full interaction configuration approaches which allows the study of N-electron confined quantum systems with different confining potentials and external conditions. The code employs Cartesian anisotropic Gaussian-type orbitals as the atomic basis set, which enables the use of different exponents for each direction space in order to better exploit the characteristics of the confining potential. As an illustration, we have employed it to study a system consisting of two electrons confined by a three-dimensional harmonic potential for different values of confinement strength, leading to different confinement conditions: an isotropic three-dimensional and an anisotropic oblate (or quasi-two dimensional) quantum dot. A central aspect of this study is to propose efficient procedures for choosing the exponents of the atomic basis functions. In particular, we note that the use of more than one function for each atomic orbital can improve the convergence of the electronic energy levels. The present results are compared with other theoretical values published previously.
Photoionization and photofragmentation studies of formic acid (HCOOH) are performed for the valen... more Photoionization and photofragmentation studies of formic acid (HCOOH) are performed for the valence shell electron ionization process. The total and partial ion yield of gaseous HCOOH were collected as a function of photon energy in the ultraviolet region, between 11.12 and 19.57 eV. Measurements of the total and partial ion yield of gaseous formic acid molecule are performed with a time-of-flight mass spectrometer at the Synchrotron Light Brazilian Laboratory. Density functional theory and time dependent density functional theory are employed to calculate the ground and excited electronic state energies of neutral and ionic formic acid as well as their fragments and normal vibration modes. The ionization potential energies, the stability of electronic excited states of HCOOH(+), and the energies of opening fragmentation channels are estimated from theoretical-experimental analysis. Additionally, the main formic acid photofragmentation pathways by exposition of photons within that energy range are determined experimentally. These produced ions primarily have the following mass/charge ratios: 46 (HCOOH(+)), 45 (COOH(+)), 29 (HCO(+)), and 18 (H(2)O(+)).
Journal of Physics B: Atomic, Molecular and Optical Physics, 2008
ABSTRACT We propose a two-step genetic algorithm (GA) to fit potential energy curves to both ab i... more ABSTRACT We propose a two-step genetic algorithm (GA) to fit potential energy curves to both ab initio and spectroscopic data. In the first step, the GA is applied to fit only the ab initio points; the parameters of the potential so obtained are then used in the second-step GA optimization, where both ab initio and spectroscopic data are included in the fitting procedure. We have tested this methodology for the extended-Rydberg function, but it can be applied to other functions providing they are sufficiently flexible to fit the data. The results for NaLi and Ar2 diatomic molecules show that the present method provides an efficient way to obtain diatomic potentials with spectroscopic accuracy.
Journal of Physics B: Atomic, Molecular and Optical Physics, 2010
A novel model potential for modelling the environment of atoms and molecules inside fullerenes is... more A novel model potential for modelling the environment of atoms and molecules inside fullerenes is proposed. The model takes into consideration that the electrons of the guest atom or molecule are affected by an attractive short-range Gaussian shell to simulate the C n cage. As a test case, the present model is employed to study the electronic structure of an endohedrally confined hydrogen atom by C 36 and C 60 fullerenes. This study is performed using a new implementation of the p-version of the finite-element method by a self-consistent finite-element methodology. The results are then compared with previous ones obtained by using other short-range model potentials.
A new potential energy surface is proposed for the ground electronic state of LiH2 and the quantu... more A new potential energy surface is proposed for the ground electronic state of LiH2 and the quantum wave packet calculation for LiH+H reaction is performed. The full configuration interaction method and an aug-cc-pVQZ basis set are employed to calculate the potential energy for a set of criteriously selected geometries. The many-body expansion procedure is used to describe the analytical PES
A combined Monte Carlo simulation with semiempirical quantum mechanics calculations has been perf... more A combined Monte Carlo simulation with semiempirical quantum mechanics calculations has been performed to investigate the structure of hydrated fullerene (C 60 HyFn) and the influence of hydration on its UV-vis spectra. The statistical information of the C 60 fullerene aqueous solution (C 60 FAS) is obtained from NPT ensemble including one C 60 fullerene immerses in 898 water molecules. To obtain an efficient ensemble average, the auto-correlation function of the energy has been calculated. The analyzed center-of-mass pair-wise radial distribution function indicates that, on average, there are 65 and 151 water molecules around the first and second hydration shells, respectively, of a single C 60 molecule. To calculate the average UV-vis transition energies of C 60 HyFn, only the statistically uncorrelated configurations are used in the quantum mechanical calculations (INDO/CIS). These involve hundreds of supramolecular structures containing one C 60 fullerene surrounded by the first hydration shell. The calculated average transitions at 268 and 350 nm are in very good agreement with the experimental prediction.
In this work, we use the Shannon informational entropies to study an electron confined in a doubl... more In this work, we use the Shannon informational entropies to study an electron confined in a double quantum dot; we mean the entropy in the space of positions, S r , in the space of momentum, S p , and the total entropy, S t = S r + S p. We obtain S r , S p and S t as a function of the parameters A 2 and k which rules the height and the width, respectively, of the internal barrier of the confinement potential. We conjecture that the entropy S r maps the degeneracy of states when we vary A 2 and also is an indicator of the level of decoupling/coupling of the double quantum dot. We study the quantities S r and S p as measures of delocalization/localization of the probability distribution. Furthermore, we analyze the behaviors of the quantities S p and S t as a function of A 2 and k. Finally, we carried out an energy analysis and, when possible, compared our results with work published in the literature.
Journal of Physics B: Atomic, Molecular and Optical Physics, 2001
A procedure to use a configuration-interaction (CI) wavefunction of the target to determine the p... more A procedure to use a configuration-interaction (CI) wavefunction of the target to determine the potential interaction in the electron-molecule collision theory is proposed. Static, exchange and polarization contributions are obtained explicitly. As a first application the method is used to study elastic scattering by two molecules with different symmetries, H2 and CH4. Differential cross sections (DCS) using Hartree-Fock (HF) and
A method to solve the electronic Schrödinger equation based on the modified partitioning procedur... more A method to solve the electronic Schrödinger equation based on the modified partitioning procedure (MPP) and here denominated extended MPP (EMPP) is presented. We apply this procedure to molecular systems using the Møller-Plesset Hamiltonian. As we will show, it is possible with our approach to develop an optimization procedure to the electronic energy of many-electron systems. An advantage of the EMPP approach is that, in general, its results, with a minor number of configuration state functions, are better than various configuration interaction calculations with a larger number of configurations.
It is presented a theoretical study on electron-CO collisions in the (5-20) eV energy range. Spec... more It is presented a theoretical study on electron-CO collisions in the (5-20) eV energy range. Specifi cally, elastic differential cross sections (DCS) are calculated using the confi guration interaction (CI) method to describe the target. Static and exchange contributions to the interaction potential are obtained exactly from a CI wave function with single and double excitations. The DCS are obtained using the Schwinger variational iterative method (SVIM). It is observed that the discrepancies between Hartree-Fock and CI results are more signifi cant for low energies and small angles.
A procedure to use configuration-interaction (CI) target wave-functions in the electron–molecule ... more A procedure to use configuration-interaction (CI) target wave-functions in the electron–molecule collision theory is applied to study the elastic e−–N2 scattering in the (5–20)eV incident energy range. Correlated static and exchange contributions to the interaction potential are presented. Two different atomic basis sets are used. Differential cross sections (DCS) obtained by using Hartree–Fock or CI wave-functions are presented and compared.
ABSTRACT We present a new accurate potential energy surface (PES) for the ground state H + Li2 re... more ABSTRACT We present a new accurate potential energy surface (PES) for the ground state H + Li2 reaction from full configuration interaction and pseudo-potential calculations. The electronic energies were computed using an atomic orbital basis of 6-311G (2df, 2pd) quality. The results were fitted using a Bond Order polynomial expansion of eighth order. A topological study verified that the geometric configurations, energies, vibrational spectroscopic constants for the complex (HLi2), reactant (Li2), and the product (LiH) of the exothermic (about 34 kcal/mol) H + Li2 fitted PES are in excellent agreement with the experimental data available in the literature. Furthermore, as a preliminary test, quasiclassical trajectories are integrated on the fitted surface to determine the reactive cross-section of the new PES.
Journal of Physics B: Atomic, Molecular and Optical Physics, 2001
A procedure to use a configuration-interaction (CI) wavefunction of the target to determine the p... more A procedure to use a configuration-interaction (CI) wavefunction of the target to determine the potential interaction in the electron-molecule collision theory is proposed. Static, exchange and polarization contributions are obtained explicitly. As a first application the method is used to study elastic scattering by two molecules with different symmetries, H2 and CH4. Differential cross sections (DCS) using Hartree-Fock (HF) and
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Papers by A. M . Maniero