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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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Relativistic Computation of NMR Shieldings and Spin‐Spin Coupling Constants
Jochen Autschbach,Tom Ziegler +1 more
TL;DR: In this article, a Relativistic Theory of NMR Shielding and Spin Spin-Spin Coupling Constants is presented, which is based on the concept of spin-spin coupling.
Journal ArticleDOI
Combining two-body density functionals with multiconfigurational wavefunctions: diatomic molecules
TL;DR: In this paper, the two-body density functionals of Colle and Salvetti (CS), Moscardo and San-Faban (MSF), and Moscardó and Perez-Jimenez (MPJS) were used to predict the equilibrium bond lengths, harmonic frequencies and dissociation energies of fifteen diatomic molecules (3B2, 3BN, 2BS, 1C2, 2CN, 1CO, 1F2, 1FC1, 1N2, 4NCl, 3NCl) using full valence-shell CASSC
Journal ArticleDOI
Computing the Fukui function from ab initio quantum chemistry: approaches based on the extended Koopmans’ theorem
Paul W. Ayers,Junia Melin +1 more
TL;DR: In this article, two approaches are used, one based on the extended Koopmans theorem differential equation and the other based directly on the expression of the ionized wave function from the extended koopmans' theorem.
Book
Nanowire Transistors: Physics of Devices and Materials in One Dimension
TL;DR: In this article, the authors present a self-contained and up-to-date account of the physics and technology of nanowire semiconductor devices, including a unified framework and language to accelerate scientific and technological developments across the two fields.
Journal ArticleDOI
Ab initio model potential embedded-cluster study of the ground and lowest excited states of Cr3+ defects in the elpasolites Cs2NaYCl6 and Cs2NaYBr6
TL;DR: In this paper, the results of an ab initio model potential (AIMP) embedded-cluster study of the ground and lowest excited states of Cr3+defects in the elpasolites Cs2NaYCl6 and Cs 2NaYBr6 are presented.