Livros Auxiliares e/ou de Consulta:
1) "Molecular Quantum Mechanics", P.W.Atkins
and R.S.Friedman, editora: Oxford University
Press
2) "Quantum Chemistry", Ira N. Levine,
editora: Allyn and Bacon, Inc
3) "Quantum States of Atoms, Molecules
and Solids", Morrison, Estle, Lane, editora:
Prentice-Hall
4) "Quantum Physics", Robert Eisberg and
Robert Resnick, editora: John Wiley &
Sons
5) "Quantum Mechanics", C.Cohen-Tannoudji,
B.Diu, F.Laloë, editora: John Wiley
& Sons
Tópicos a serem cobertos:
1
. Mathematical
Review (Cap. 1)
1.1 Linear Algebra
1.2 Orthogonal Functions,
eigenfunctions and operators
1.3 The variational
Method
2
. Many Electron
Wave Functions and Operators (Cap. 2)
2.1 The Electronic
Problem
2.2 Orbitals, Slater
Determinants, and Basis Functions
2.3 Operators and
Matrix Elements
2.4 Second Quantization
2.5 Spin-Adapted
Configurations
3.
The Hartree-Fock Approximation (Cap. 3)
3.1 The Hartree-Fock Equations
3.2 Derivations of the Hartree-Fock Equations
3.3 Interpretation of Solutions to the
Hartree-Fock Equations
3.4 Restricted Closed-Shell Hartree-Fock:
The Roothaan Equations
3.5 Model Calculations on H2 and HeH+
3.6 Polyatomic basis sets
3.7 Some Illustrative Closed-shell Calculations
3.8 Unrestricted Open-Shell Hartree-Fock:
The Pople-Nesbet Equations
4.
Configuration Interaction (Cap. 4)
4.1 Multiconfiguration Wave Functions and
the Structure of the Full CI Matrix
4.2 Doubly Excited CI
4.3 Some Illustrative Calculations
4.4 Natural Orbitals and the One-Particle
Reduced Density Matrix
4.5 The Multiconfiguration Self-Consistent
Field (MCSCF) and Generalized Valence Bond (GVB) Methods
4.6 Truncated CI and the Size-Consistency
Problem E
(concluído
em 26/11/01)
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