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Methods of molecular quantum mechanics
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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 RelativisticAbstract:
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 Indexread more
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Invariance of molecular response properties under a coordinate translation
TL;DR: In this article, the response of a molecule to static and dynamic electromagnetic fields and intramolecular perturbations is reviewed within the framework of the Rayleigh-Schrodinger perturbation theory.
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Transferability of electron pairs between H2O and H2O2
TL;DR: In this article, the transferability of strongly orthogonal geminals between H2O and O2 was investigated and the results showed that the wavefunctions constructed from the transferred geminals are actually lower than the energies of the optimum MO wave functions.
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Generalized sum rules for optical nonlinearities of many‐electron systems
Vladimir Chernyak,Shaul Mukamel +1 more
TL;DR: In this paper, sum rules which connect spectral moments of linear and nonlinear optical susceptibilities of nonrelativistic many-electron systems to their ground state properties are derived.
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Eigenvalues of model Hamiltonian matrices from spectral density distribution moments: The Heisenberg spin Hamiltonian
TL;DR: In this article, an approach aimed at approximating the extreme (the lowest and/or the highest) eigenvalues of matrices representing many-electron model Hamiltonians from a knowledge of several spectral density distribution moments is proposed.
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“Increased-valence” structures and the bonding for some cyclic sulphur-nitrogen compounds
TL;DR: For the cyclic thiazyl compounds, the authors has been used to construct a number of structures with one-electron-bonds and fractional electron-pair bonds.