Open AccessBook
Methods of molecular quantum mechanics
Reads0
Chats0
TLDR
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
Citations
More filters
Book ChapterDOI
Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes
TL;DR: In this article, relativistic effects on molecular properties other than energy and structure are discussed, including NMR and EPR parameters, electric field gradients, electronic spectra, and polarizabilities.
Journal ArticleDOI
On the relation between localized molecular orbitals and one-electron density matrices of alkanes
TL;DR: In this paper, the hamiltonian matrices of alkanes in the basis of bond orbitals (BOs) have been presented in common form (H = H(0) + H(1)) as a sum of zero order (H(0)) and first order (1)) terms.
Journal ArticleDOI
Quantum calculations on proteins: the incorporation of environmental effects in quantum chemistry
Journal ArticleDOI
A Topological Study of the Ferromagnetic “No-Pair Bonding” in Maximum-Spin Lithium clusters: n+1Lin (n=2–6)
M. E. Alikhani,Sason Shaik +1 more
TL;DR: In this paper, the authors investigated the nature of the bonding between lithium atoms, in low-spin and maximum-spin Lin(n=2-6) clusters, using the topological electron localization function (ELF) approach.
Book ChapterDOI
Extended density functions
TL;DR: In this paper, the connection of wave functions with extended density functions is analyzed, and the shapes of new density distributions are described and analysed, when possible, with practical application examples and visualisation pictures.