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
Journal ArticleDOI
Heisenberg Hamiltonian for charge-transfer organometallic ferromagnets
TL;DR: In this paper, a highly anisotropic Heisenberg spin one-half Hamiltonian is derived for the organometallic charge transfer ferromagnet DMeFc•TCNE and its effective exchange parameters are estimated.
Journal ArticleDOI
Coulomb correlation in the H2 molecule: A two‐particle density analysis
J. Sanders,K. E. Banyard +1 more
TL;DR: In this paper, the correlation effect in molecules, and its influence on bonding, is assessed in terms of the traditional Coulomb hole, a concept which has been particularly fruitful in atomic studies.
Journal ArticleDOI
Generalized oscillator strengths of polyatomic molecules
TL;DR: In this article, generalized oscillator strengths for a number of singlet transitions of the H2O molecule, evaluated according to the Random Phase Approximation approach, are presented and discussed so as to offer a partial characterization of the Bethe surface of the molecule.
Journal ArticleDOI
Water on the Sun: the Sun yields more secrets to spectroscopy
TL;DR: In this article, the authors used the vibrational and rotational motion of a water molecule to identify novel spectral features and a deeper understanding of how excited molecules such as superheated water behave.