Bond Orders and Energy Components
portes grátis
Bond Orders and Energy Components
Extracting Chemical Information from Molecular Wave Functions
Mayer, Istvan
Taylor & Francis Ltd
12/2021
240
Mole
Inglês
9780367864842
15 a 20 dias
440
Descrição não disponível.
1. Introduction 2. Basic Ideas of Hilbert space analysis 3. A common franework: Atomic resolution of identity 4. Analysis of the first-order density in Hilbert space 5. Effective AOs and effective minimal basis sets 6. Bond order and valence indices in the Hilbert space 7. Open-shell systems and local spins 8. Energy components in the Hilbert space 9. Analysis in the three-dimensional space
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Wave Functions;Basis Orbitals;wave;Single Determinant Wave Functions;function;Bond Orders;density;Hilbert Space Analysis;matrix;Atomic Orbitals;hilbert;Orbital Coefficients;space;Overlap Populations;analysis;Density Matrix;basis;Spin Density Matrix;orbitals;Basis Set;single;Mulliken's Overlap Population;Large Basis Sets;Finite Basis Set;Atomic Domains;H2 Molecule;Single Determinant;STO;Overlap Integral;Aim Theory;Homonuclear Diatomics;Energy Components;Plane Wave Calculations;Matrix PS;Occupation Numbers
1. Introduction 2. Basic Ideas of Hilbert space analysis 3. A common franework: Atomic resolution of identity 4. Analysis of the first-order density in Hilbert space 5. Effective AOs and effective minimal basis sets 6. Bond order and valence indices in the Hilbert space 7. Open-shell systems and local spins 8. Energy components in the Hilbert space 9. Analysis in the three-dimensional space
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
Wave Functions;Basis Orbitals;wave;Single Determinant Wave Functions;function;Bond Orders;density;Hilbert Space Analysis;matrix;Atomic Orbitals;hilbert;Orbital Coefficients;space;Overlap Populations;analysis;Density Matrix;basis;Spin Density Matrix;orbitals;Basis Set;single;Mulliken's Overlap Population;Large Basis Sets;Finite Basis Set;Atomic Domains;H2 Molecule;Single Determinant;STO;Overlap Integral;Aim Theory;Homonuclear Diatomics;Energy Components;Plane Wave Calculations;Matrix PS;Occupation Numbers
