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Methods of molecular quantum mechanics

Roy McWeeny
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TLDR
In this article, a survey of many-electron wavefunctions spin and permutation symmetry is presented, including the Electron Distribution Self-Consistent Field Theory Valence Bond Theory Multiconfiguration SCF Theory Perturbation Theory and Diagram Techniques Large-Scale CI and the Unitary-Group Approach Small Terms in the Hamiltonian Static Properties Dynamic Properties Dynamic properties and Response Theory Propagator and Equation-of-Motion Methods Intermolecular Forces Appendixes: Atomic Orbitals Angular Momentum Symmetry and Group Concepts Relativistic
Abstract
Introductory Survey Mathematical Methods Many-Electron Wavefunctions Spin and Permutation Symmetry Digression: The Electron Distribution Self-Consistent Field Theory Valence Bond Theory Multiconfiguration SCF Theory Perturbation Theory and Diagram Techniques Large-Scale CI and the Unitary-Group Approach Small Terms in the Hamiltonian Static Properties Dynamic Properties and Response Theory Propagator and Equation-of-Motion Methods Intermolecular Forces Appendixes: Atomic Orbitals Angular Momentum Symmetry and Group Concepts Relativistic Terms in the Hamiltonian References Index

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Molecular interactions: a study of charge transfer effects

TL;DR: In this article, a perturbation method based on a matrix decomposition of the Hamiltonian relative to a basis of Weyl-Rumer VB structures was proposed to calculate the charge transfer energy.
Journal ArticleDOI

Density Functional Theory as a Data Science.

TL;DR: This review shows that DFT exchange-correlation functionals with physical corrections are the most sophisticated target functions that are physically legitimated, even from the viewpoint of data science.
Journal ArticleDOI

Semiempirical modeling free energy surfaces for proton transfer in polar aprotic solvents

TL;DR: In this paper, a method of calculation of a free energy surface (FES) of the proton transfer (PT) reaction in a polar aprotic solvent is developed based on the two-state (valence bond) VB description of the solute combined with recent continuum medium models.
Journal ArticleDOI

Theory of electron transfer in donor–acceptor pairs

TL;DR: The wave functions of donor-acceptor pairs before and after electron transfer are written as a product of the electron-vibrational wave function of the donor and acceptor with allowance for the change in the number of electrons on these particles by one after transition.
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