Papers by Riccardo Zanasi
Theoretical Chemistry Accounts, 2018
The orientation-average of the magnetically induced current strength has been analyzed theoretica... more The orientation-average of the magnetically induced current strength has been analyzed theoretically. A signature of the current is needed to avoid a null value of the average. A signature scheme based on the magnetizability density has been adopted, and the resulting average is independent of the orientation of the magnetic field, although it is origin dependent. Numerical applications to benzene and [10]cyclophenacene are reported.
Journal of Molecular Structure: THEOCHEM, 1985
Strategies and Applications in Quantum Chemistry, 1996
CHF Perturbation theory has been applied to develop an ab initio computational approach to electr... more CHF Perturbation theory has been applied to develop an ab initio computational approach to electric hyperpolarizability tensors in benzen
AIP Conference Proceedings, 1995
Electric dipole polarizabilities and hyperpolarizabilities of a series of second-row fluorides ha... more Electric dipole polarizabilities and hyperpolarizabilities of a series of second-row fluorides have been theoretically determined using a coupled Hartree-Fock method exploiting the entire molecular symmetry to speed up the calculation of first- and second-order matrices, using Sadlej polarized basis sets of Gaussians. The electric polarizabilities are essentially biased by the number and the spatial arrangement of lone pairs on the
ChemInform, 2010
ABSTRACT ChemInform is a weekly Abstracting Service, delivering concise information at a glance t... more ABSTRACT ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
Author Institution: Dipartimento di Chimica, Universit\`{a} degli StudiThe electrons of a molecul... more Author Institution: Dipartimento di Chimica, Universit\`{a} degli StudiThe electrons of a molecule perturbed by external radiation induce dynamic electric and magnetic fields at the nuclei, superimposing to those of the perturbation. This behavior can be interpreted in terms of electromagnetic shieldings of the electrons on the nuclei, which are acted upon by effective Lorentz forces driving the vibrational motion. The absorption intensity of IR and VCD bands can be related respectively to electric and electro-magnetic nuclear shieldings, which are connected with electric polarizability, magnetizability, optical rotatory power and other second-order properties via equations discussed in the following talk
Electric and magnetic properties of C_60 and C_70 have been compute
We present a spectroscopic study of the interaction od a C_60 film with GaAs (110) surface and wi... more We present a spectroscopic study of the interaction od a C_60 film with GaAs (110) surface and with a semimetallic overlayer (Bi). The characterization of the sample was carried out by means of different elelctron spectroscopies, such as ELS and UPS. We found a decrease in the intensity of the HOMO peaks in the valence band as the C_60 film thickness increases and the onset of metallic character in the Bi/C_60 even at small Bi coverages. Previously obtained results on pure C_60 fils, like the shape of the valence band and the low energy electronic transition across the fundamental gap, are confirmed
Collana CNR/Progetto Finalizzato "Sistemi Informatici e Calcolo Parallelo" diretta da B... more Collana CNR/Progetto Finalizzato "Sistemi Informatici e Calcolo Parallelo" diretta da Bruno Fadin
Journal of the Chemical Society-Chemical Communications, 1986
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The Journal of Chemical Physics, 1991
The virial theorem has been used to derive sum rules for dipole- and mixed-dipole–quadrupole nucl... more The virial theorem has been used to derive sum rules for dipole- and mixed-dipole–quadrupole nuclear electric shieldings and corresponding geometrical derivatives of dipole and quadrupole moments in a molecule. Test calculations have been carried out on a series of first- and second-row hydrides. The virial sum rules can be effective tools to prove the accuracy of theoretical nuclear shieldings and analytic geometrical derivatives. As the latter are related to ir intensities, the virial sum rules can give important indications on the reliability of theoretical predictions for this spectroscopical parameter.
International Journal of Quantum Chemistry, 1979
A method is described whereby molecular symmetry is employed to reduce the number of two‐electron... more A method is described whereby molecular symmetry is employed to reduce the number of two‐electron integrals in perturbed Hartree–Fock calculations of second‐order properties. The method is a generalization of the Dacre–Elder procedure. First‐ and second‐rank perturbing tensor operators are examined in the coupled HF approach to electric dipole polarizabilities, magnetic susceptibilities, quadrupole polarizabilities, and spin‐dopolar contributions to spin–spin coupling constants. The procedure sketched here permits a large saving of computer efforts, which is shown by some illustrative examples.
Chemical Physics Letters, 2002
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Chemical Physics Letters, 1987
Chemical Physics Letters, 1985
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Chemical Physics Letters, 1984
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$^{1}$ P.J. Stephens, J. Phys. Chem. 89, 748 (1985). $^{2}$ P.J. Stephens, J. Phys. Chem. 91, 171... more $^{1}$ P.J. Stephens, J. Phys. Chem. 89, 748 (1985). $^{2}$ P.J. Stephens, J. Phys. Chem. 91, 1712 (1987). $^{3}$ R.D. Amos, N.C. Handy, K.J. Jalkanen, P.J. Stephens, Chem. Phys. L. 133, 21 (1987). $^{4}$ K.J. Jalkanen, P.J. Stephens, R.D. Amos, N.C. Handy, J. Am. Chem. Soc. 109, 7193 (1987). $^{5}$ K.J. Jalkanen, R.D. Amos, N.C. Handy, Chem. Phys. L. 142, 153 (1987). $^{6}$ K.J. Jalkanen, P.J. Stephens, R.D. Amos, N.C. Handy, J. Phys. Chem. 1988 (in press). $^{7}$ K.J. Jalkanen, P.J. Stephens, R.D. Amos, N.C. Handy, J. Am. Chem. Soc. 1988 (in press). $^{8}$ R.W. Kawiecki, F. Devlin, P.J. Stephens, R.D. Amos, N.C. Handy, Chem. Phys. L 1988 (in press). $^{9}$ P. Lazzeretti, R. Zanasi, Phys. Rev. A 33, 3727 (1986). $^{10}$ P. Lazzeretti, R. Zanasi, P.J. Stephens, J. Phys. Chem. 90, 6761 (1986).
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Papers by Riccardo Zanasi