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    Quimica de Materiales-1

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    leizar_death64
    This document provides an overview of quantum mechanics concepts and principles including: - Wave functions and the Heisenberg uncertainty principle. - The Schrodinger equation and Hamiltonian operator. - Particle in a potential well model and its applications. - Pauli exclusion principle and Slater determinants. - Variational principle and time-independent perturbation theory. - Orbital symmetry, molecular orbital theory, and hybrid orbitals. - Aufbau principle for electron configuration and Hund's rule.

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    Quimica de Materiales-1

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    74 views217 pages
    This document provides an overview of quantum mechanics concepts and principles including: - Wave functions and the Heisenberg uncertainty principle. - The Schrodinger equation and Hamiltonian operator. - Particle in a potential well model and its applications. - Pauli exclusion principle and Slater determinants. - Variational principle and time-independent perturbation theory. - Orbital symmetry, molecular orbital theory, and hybrid orbitals. - Aufbau principle for electron configuration and Hund's rule.

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    Curso, IIM-UNAM

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    This document provides an overview of quantum mechanics concepts and principles including: - Wave functions and the Heisenberg uncertainty principle. - The Schrodinger equation and Hamiltonian operator. - Particle in a potential well model and its applications. - Pauli exclusion principle and Slater determinants. - Variational principle and time-independent perturbation theory. - Orbital symmetry, molecular orbital theory, and hybrid orbitals. - Aufbau principle for electron configuration and Hund's rule.

    Copyright:

    © All Rights Reserved
    Download as PPT, PDF, TXT or read online from Scribd
    Download as ppt, pdf, or txt
    74 views217 pages

    Quimica de Materiales-1

    Uploaded by

    leizar_death64
    This document provides an overview of quantum mechanics concepts and principles including: - Wave functions and the Heisenberg uncertainty principle. - The Schrodinger equation and Hamiltonian operator. - Particle in a potential well model and its applications. - Pauli exclusion principle and Slater determinants. - Variational principle and time-independent perturbation theory. - Orbital symmetry, molecular orbital theory, and hybrid orbitals. - Aufbau principle for electron configuration and Hund's rule.

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    of 217

    Fundamentos Basicos

    Funccion de onda
    Principio de incertidumbre de Heisenberg
    Equacion de Schrodinger
    Hamiltoniano (Operador de energia total)

    3-dimensiones

    Sistema de n particulas

    Algebra de operadores
    si

    si

    Operadores de diferentes variables

    Operadores lineales

    Operadores Hermitianos

    Valores esperados

    Principio de incertidumbre

    Hamiltoniano de un sistema polielectronico en apromaxicion de Born


    Y Openheimer

    Aproximacion de Born y Openheimer

    Particula en un pozo de Potencial

    Particula en un pozo de Potencial (continuacion)

    Particula en un pozo de Potencial (aplicacion)

    cyanine
    pinacyanol
    dicarbocyanin
    e

    L (pm)
    556
    834
    1112

    Theory
    328 nm
    453 nm
    580 nm

    Experiment
    523 nm
    605 nm
    706 nm

    Principio de Pauli

    Aproximacion de Hartree-Fock
    Hamiltonian contains two terms that act
    on one electron at a time the kinetic
    energy and the electron-nucleus
    attraction, and a term that describes the
    pairwise repulsion of electrons. The latter
    depends on the coordinates of two
    electrons at the same time
    To avoid this problem the
    independent particle approximation is
    introduced : the interaction of each
    electron with all the others is treated
    in an average way.
    Then the Schrdinger equation which initially
    depended on the coordinates x (representing
    spatial and spin coordinates) of all electrons
    can be reduced to a set of equations

    Spin orbital

    He atom

    Koopmans' Theorem

    The Pauli principle states that the wavefunction must change sign
    when two independent electronic coordinates are interchanged

    For two electron system

    Slater determinant

    Principio variacional

    Teoria de perturbacion independiente de tiempo

    Teoria de functionales de la densidad

    Atomo de Hidrogeno y Atomos Polielectronicos

    solucion

    Simetria de los orbitales

    ???

    The Aufbau Principal


    When placing electrons into orbitals in the
    construction of polyelectronic atoms, we use the
    Aufbau Principle.

    This principle states that in addition to adding


    protons and neutrons to the nucleus, one simply
    adds electrons to the hydrogen-like atomic orbitals
    Pauli exclusion principle: No two electrons may
    have the same quantum numbers. Therefore, only
    two electrons can reside in an orbital
    (differentiated by ms).

    The Aufbau Principal (cont.)


    Finally, orbitals are filled starting from the lowest
    energy.
    Example: Hydrogen
    1s1
    1s

    2s

    2p

    Example: Helium (Z = 2)
    1s2
    1s

    2s

    2p

    The Aufbau Principal (cont.)


    Lithium (Z = 3)
    1s22s1
    1s

    2s

    Berillium (Z = 4)

    2p
    1s22s2

    1s

    2s

    2p

    Boron (Z = 5)
    1s22s22p1
    1s

    2s

    2p

    The Aufbau Principal (cont.)


    Carbon (Z = 6)
    1s22s22p2
    1s

    2s

    2p

    HundsRule:Lowestenergyconfigurationis
    theoneinwhichthemaximumnumberofunpairedelectrons
    aredistributedamongstasetofdegenerateorbitals.

    Nitrogen (Z = 7)
    1s22s22p3
    1s

    2s

    2p

    The Aufbau Principal (cont.)


    Oxygen (Z = 8)
    1s22s22p4
    1s

    Fluorine (Z = 9)

    2s

    2p
    1s22s22p5

    1s

    2s

    2p

    Neon (Z = 10)
    1s22s22p6
    1s

    2s

    2p

    full

    The Aufbau Principal (cont.)


    Sodium (Z = 11)
    Ne

    1s22s22p63s1

    [Ne]3s1

    3s

    Argon (Z = 18)
    [Ne]3s23p6

    Ne
    3s

    3p

    The Aufbau Principal (cont.)


    Wenowhavetheorbitalconfigurationsforthefirst18elements.

    Elementsinsamecolumnhavethesame#ofvalenceelectrons!

    The Aufbau Principal (cont.)


    SimilartoSodium,webeginthenextrowoftheperiodic
    tablebyaddingelectronstothe4sorbital.
    Whynot3dbefore4s?
    3disclosertothenucleus
    4sallowsforcloser
    approach;therefore,is
    energeticallypreferred.

    The Aufbau Principal (cont.)


    ElementsZ=19andZ=20:
    Z=19,Potassium:1s22s22p63s23p64s1=[Ar]4s1
    Z=20,Calcuim:1s22s22p63s23p64s2=[Ar]4s2

    ElementsZ=21toZ=30haveoccupieddorbitals:
    Z=21,Scandium:1s22s22p63s23p64s23d1=[Ar]4s23d1
    Z=24,Chromium:[Ar]4s13d5

    exception

    Z=30,Zinc:1s22s22p63s23p64s23d10=[Ar]4s23d10

    The Aufbau Principal (cont.)

    Thisorbitalfillingschemegivesrisetothemodern
    periodictable.

    The Aufbau Principal (cont.)

    AfterLanthanum([Xe]6s25d1),westartfilling4f.

    The Aufbau Principal (cont.)

    AfterActinium([Rn]7s26d1),westartfilling5f.

    The Aufbau Principal (cont.)

    Headingoncolumngiventotalnumberofvalence
    electrons.

    The Aufbau Principal (cont.)

    Radio atomico

    Potencial de ionizacion

    X(g) = X(g)+ + e-

    H = IP

    Afinidad Electronica
    X(g) + e- = X(g)-

    H = EA

    Electronegativit
    y
    Mulliken IP+AE/2

    Pauling

    Mulliken vs Pauling

    Electronegatividad (cont)
    Atomos pequeos
    Son electronegativos

    Orbitales Hibridos

    Etileno

    Acetileno

    Elementos de teoria de grupos de simetria

    Elementos de simetria molecular

    Character table for D3h point group

    2C3

    3C'2

    2S3

    3v

    linear,
    quadratic
    rotations

    A'1

    A'2

    -1

    -1

    Rz

    E'

    -1

    -1

    (x, y)

    A''1

    -1

    -1

    -1

    A''2

    -1

    -1

    -1

    E''

    -1

    -2

    (Rx, Ry)

    x2+y2, z2

    (x2-y2, xy)

    (xz,yz)

    Character table for Td point


    group
    8C3

    3C2

    6S4

    6d

    A1

    A2

    -1

    -1

    linear,
    rotations

    quadratic
    x2+y2+z2

    (2z2-x2-y2,
    x2-y2)

    -1

    T1

    -1

    -1

    (Rx, Ry, Rz)

    T2

    -1

    -1

    (x, y, z)

    (xy, xz, yz)

    Teoria de orbitales moleculares

    Teoria de orbitales moleculares

    Hermitian Operator

    Teoria de orbitales moleculares (cont)

    S=0

    Teoria de Huckel

    HOMO

    LUMO

    FUERZAS INTERMOLECULARES

    FUERSAS INTERMOLECULARES
    Melting Points and Boiling Points of Similar Substances with Increasing Formula Weights
    Substance

    F2
    Cl2
    Br2
    I2

    FW (g/mol)
    38
    71
    160
    254

    mp (C)
    -220
    -100.98
    -7.2
    113.5

    bp (C)
    -188
    -34.6
    58.78
    184.35

    Melting Points and Boiling Points of Substances with Similar Formula Weights
    Substance

    FW (g/mol)

    mp (C)

    bp (C)

    F2

    38

    -220

    -188

    NO

    30

    -164

    -152

    CH3OH

    32

    -94

    65

    Ca

    40

    893

    1484

    NaF

    42

    993

    1695

    dispersion

    FUERZAS INTERMOLECULARES
    Dipolo-dipolo

    Ion-dipolo

    u-momento dipolar
    Q-carga de ion
    Puentes de hidrogeno

    Dipolo-dipolo
    inducido

    FUERSAS INTERMOLECULARES

    problemas

    Calculate the wavelength and frequency of the photon emitted if an


    electron in a onedimensional
    box of length 1.00 nm (1.00109 m) makes a transition from n 3 to
    n 2
    and the energy difference is entirely converted into the energy of the
    photon
    Pretend that electrons are bosons with zero spin. Describe
    how the ground state of the helium atom would differ from
    the actual ground state in the orbital approximation.

    sp Hybrid Orbitals
    F

    Be

    Be*

    BF3

    sp2 and sp3 Hybrid Orbitals

    CH4

    H2O

    PF5

    Valence Shell Electron Pair Repulsion (VSEPR) Model

    The bond angles decrease as


    the number of nonbonding
    electron pairs increases

    Electrons in multiple bonds, like nonbonding electrons, exert a greater


    repulsive force on adjacent electron pairs than do single bonds

    Geometries of
    Molecules with
    Expanded Valence
    Shells

    If there is a non-bonding pair of electrons (a "larger" electron cloud),


    it will go in the axial position to minimize electron repulsion

    Teoria de Enlaces de Valencia


    H2

    MO de H2

    Teoria de Resonancia
    Manysimpleorganiccompounds,suchasmethane,ethene,
    etc.,canbeadequatelyrepresentedbyasingleLewis
    structure:
    methane - CH4
    ethene - H2C=CH2

    Teoria de Resonancia

    Acidos y Bases

    Brnsted Acid-Base Theory


    Brnsted argued that all acid-base reactions involve the transfer of an H+ ion, or proton. Water reacts
    with itself, for example, by transferring an H+ ion from one molecule to another to form an H3O+ ion
    and an OH- ion.

    Acid-Dissociation Equilibrium Constant


    Acids are often divided into categories such as "strong" and "weak." One measure of the strength of an
    acid is the acid-dissociation equilibrium constant, Ka, for that acid.
    When Ka is relatively large, we have a strong acid.

    HCl: Ka = 1 x 103
    When it is small, we have a weak acid.

    CH3CO2H: Ka = 1.8 x 10-5

    In 1909, S. P. L. Srenson suggested that the enormous range of concentrations of the


    H3O+ and OH- ions in aqueous solutions could be compressed into a more manageable
    set of data by taking advantage of logarithmic mathematics and calculating the pH or
    pOH of the solution.

    pH
    pOH

    = - log [H3O+]
    = - log [OH-]

    The "p" in pH and pOH is an operator that indicates that the negative of the logarithm
    should be calculated for any quantity to which it is attached. Thus, pKa is the negative
    of the logarithm of the acid-dissociation equilibrium constant.
    pKa = - log Ka
    The only disadvantage of using pKa as a measure of the relative strengths of acids is
    the fact that large numbers now describe weak acids, and small (negative) numbers
    describe strong acids.
    HCl:
    CH3CO2H:
    H2O:

    pKa = -3
    pKa = 4.7
    pKa = 15.7

    KaKb = Kw = 1 x 10-14

    Compound

    Ka

    pKa

    Conjugate
    Base

    Kb

    pKb

    HI

    3 x 109

    -9.5

    I-

    3 x 10-24

    23.5

    HCl

    1 x 106

    -6

    Cl-

    1 x 10-20

    20

    H2SO4

    1 x 103

    -3

    HSO4-

    1 x 10-17

    17

    H3O+

    55

    -1.7

    H2O

    1.8 x 10-16

    15.7

    HNO3

    28

    -1.4

    NO3-

    3.6 x 10-16

    15.4

    H3PO4

    7.1 x 10-3

    2.1

    H2PO4-

    1.4 x 10-12

    11.9

    CH3CO2H

    1.8 x 10-5

    4.7

    CH3CO2-

    5.6 x 10-10

    9.3

    H2S

    1.0 x 10-7

    7.0

    HS-

    1 x 10-7

    7.0

    H2O

    1.8 x 10-16

    15.7

    OH-

    55

    -1.7

    CH3OH

    1 x 10-18

    18

    CH3O-

    1 x 104

    -4

    HC CH

    1 x 10-25

    25

    HC C-

    1 x 1011

    -11

    NH3

    1 x 10-33

    33

    NH2-

    1 x 1019

    -19

    H2

    1 x 10-35

    35

    H-

    1 x 1021

    -21

    CH2=CH2

    1 x 10-44

    44

    CH2=CH-

    1 x 1030

    -30

    CH4

    1 x 10-49

    49

    CH3-

    1 x 1035

    -35

    Lewis acid: An electron-pair acceptor, such as the H+ ion


    The pair of electrons that went into the new covalent bond were donated by the OH- ion. Lewis therefore
    argued that any substance that can act as an electron-pair donor is a Lewis base.
    Lewis base: An electron-pair donor, such as the OH- ion

    Reaciones de neutralizacion
    2H2O= H3O++OH2NH3= NH4+NH22HF= H2F++F2SO2= SO2++SO32-

    NaOH+[H3O]Cl= NaCl+2H2O
    NaNH2+NH4Cl= NaCl+2NH3
    NaF+[H2F]Cl= NaCl+2HF
    NaF+[H2F]Cl= NaCl+2HF
    Na2SO3+SOCl2= 2NaCl+2SO2

    aromaticidad

    Estado Solido

    Solidos uno y bidimencionales


    Trans-poliacetileno

    b
    a
    a-b=
    a=b
    banda de conducion

    calentar

    banda de valencia

    Cis-poliacetileno

    Solidos uno y bidimencionales

    Rafael Rodrigez+0.5

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