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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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Vibrational wave functions and spectroscopy of (H2O)n, n=2,3,4,5: Vibrational self‐consistent field with correlation corrections
Joon O. Jung,R. Benny Gerber +1 more
TL;DR: In this article, a correlation corrected VSCF (CC•VSCF) was used to compute vibrational energy levels, wave functions, and ir absorption intensities for (H2O)n clusters with n=2, 3, 4, and 5.
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Metal and ligand hyperfine couplings in transition metal complexes: The effect of spin-orbit coupling as studied by coupled perturbed Kohn-Sham theory
TL;DR: In this article, the spin-orbit coupling (SOC) contributions to the hyperfine coupling (HFC) are calculated at a consistent level of theory, i.e., spin unrestricted Hartree-Fock (HF) or density functional theory (DFT).
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The UBI-QEP method: A practical theoretical approach to understanding chemistry on transition metal surfaces
TL;DR: The unity bond index-quadratic exponential potential (UBI-QEP) method was proposed in this article for determining metal surface reaction energetics with a typical accuracy of 1.3 kcal/mol.