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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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Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape
TL;DR: The model presented has been applied to the study of the radiative and nonradiative lifetimes of a lissamine molecule in solution (water) and close to gold spherical nanoparticles of different radius.
Journal ArticleDOI
Collective Electronic Oscillators for Nonlinear Optical Response of Conjugated Molecules.
TL;DR: In this paper, the nonlinear optical polarizabilities of conjugated molecules are calculated and analyzed using a few collective electronic normal modes, and a firm relationship between the optical response and ground state charge distributions and bonding network is established.
Journal ArticleDOI
The Hartree–Fock calculation of the magnetic properties of molecular solutes
TL;DR: In this paper, the authors set the formal bases for the calculation of the magnetic susceptibility and of the nuclear magnetic shielding tensors for molecular solutes described within the framework of the polarizable continuum model (PCM).
Book ChapterDOI
Algebraic Approach to Coupled Cluster Theory
TL;DR: The importance of size-extensivity in finite atomic and molecular systems was first recognized by Primas (1965), even though the term itself was coined and employed only later by Pople et al..
Journal ArticleDOI
Bound states of positron with urea and acetone molecules using configuration interaction ab initio molecular orbital approach
TL;DR: In this paper, the positron distribution is concentrated behind the carbonyl oxygen atom, which is consistent with the stronger dipole moment of urea and acetone, respectively.