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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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Book ChapterDOI
Quantum Chemical Investigations of Reaction Paths of Metalloenzymes and Biomimetic Models – The Hydrogenase Example
Luca Bertini,Maurizio Bruschi,Luca De Gioia,Piercarlo Fantucci,Claudio Greco,Giuseppe Zampella +5 more
TL;DR: In this paper, the authors present applications of quantum chemical methods to the investigation of reaction paths of metalloenzymes and related biomimetic models, using hydrogenase models as a reference case.
Journal ArticleDOI
Currents, kinetic energy, and molecular magnetism
TL;DR: In this article, the authors define current density and kinetic energy density for a general many-electron system in the presence of an external magnetic field, and various results are established, in particular the electronic energy expression has a purely classical interpretation in which every element of the charge cloud behaves like a small magnet, the magnetization depending on the circulation of induced currents.
Journal ArticleDOI
Internal and external eigenvalue problems of Hermitian operators and their use in electronic structure theory
TL;DR: In this article, the conceptual and interpretative advantages of using the separate eigenvalue problems for the internal and external part of the Hermitian matrix representing a physical quantity in quantum mechanics are examined.
Journal ArticleDOI
Excited-state absorption spectra of v2+-doped fluoroperovskites. an ab initio model potential embedded-cluster study
TL;DR: In this paper, an ab initio model potential embedded-cluster study of the electronic structure of the local excited states of V2+doped KMgF3, KZnF3 and CsCaF3 fluoroperovskites is presented.
Journal ArticleDOI
Orbital-free quantum crystallography: view on forces in crystals
TL;DR: Quantum theory of atoms in molecules and the orbital-free density functional theory are combined in this work to study the spatial distribution of electrostatic and quantum electronic forces acting in stable crystals and it was found that F(r) force pushes electrons to the atomic nuclei, while the kinetic force Fkin( r) draws electrons from nuclei.