Del 0 - Mathematical and Computational Chemistry

Simple Theorems, Proofs, and Derivations in Quantum Chemistry

Häftad, Engelska, 2010

AvIstvan Mayer

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This is an advanced volume on quantum chemistry that will be useful for graduate students and as a reference for people in or moving into the field. It will be multi-disciplinary in nature, attracting a market in physical chemistry, spectroscopy, physics, and materials science.

Produktinformation

Utgivningsdatum2010-12-06
Mått178 x 254 x 20 mm
Vikt663 g
FormatHäftad
SpråkEngelska
SerieMathematical and Computational Chemistry
Antal sidor337
FörlagSpringer-Verlag New York Inc.
ISBN9781441933898

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1. The Born-Oppenheimer Hamiltonian.- 2. General Theorems and Principles.- 3. The Linear Variational Method and Löwdin’s Orthogonalization Schemes.- 4. Perturbational Methods.- 5. Determinant Wave Functions.- 6. The Hartree-Fock Method.- 7. Population Analysis, Bond Orders, and Valences.- 8. The Electron Correlation.- 9. Miscellaneous.- Appendices.- I. Separating the motion of the center of mass in classical mechanics.- II. Reducing the two-body problem to two one-body ones in classical mechanics.- III. Analogy between differentials and variations.- IV. Euler’s theorem for homogenous functions.- V. The virial theorem in classical mechanics.- VI. The electronic Schrödinger equation in atomic units.- VII. The “bra-ket” formalism.- 1. Dirac’s “bra” and “ket” vectors.- 2. Analogy with the matrix formalism.- 3. The use of an overlapping basis.- 4. Example of using the bra-ket formalism: The hypervirial theorem.- 5. Projection operators.- 6. Resolution of identity.- 7. Spectral resolution of Hermitian operators.- 8. The case of non-Hermitian operators—biorthogonal sets of functions.- 9. The trace of the projector.- VIII. Collection of formulas for Rayleigh-Schrödinger perturbation theory (nondegenerate case).- IX. Direct products of matrices.- X. Permutations.- XI. An orthogonalization algorithm.