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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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A self-consistent pair function study of the equilibrium bond angle of the water molecule
Stephen Wilson,Joseph Gerratt +1 more
TL;DR: In this paper, a simple ab initio pair function model was used to determine the equilibrium bond angle in the water molecule, which was shown to be 104·27° compared with an experimental value of 104·45°.
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Spatial localization, correlation, and statistical dependence of electrons in atomic domains: The X1Σg+ and b3Σu+ states of H2
TL;DR: In this article, the electron number distribution functions at the coarse-grained level provided by the quantum theory of atoms in molecules and the interacting quantum atoms approach were merged to provide an appealing chemical image of how the spatial localization and the statistical dependence of electrons translate into the energetic features of simple bonds.
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Cooperative Liouvillian mapping over carrier subspaces and induced of NMR spin clusters as a consequence of simple reducibility being applicable to tensorial operator bases
TL;DR: In this paper, the significance of simple-reducibility under different groups being applicable to Liouville spin space is considered in the context of induced symmetry and of mappings arising under cooperative symmetries.