Ground-state multiplicity by spin-extended Hartree–Fock method
✍ Scribed by M. M. Mestechkin; G. E. Whyman
- Publisher
- John Wiley and Sons
- Year
- 1990
- Tongue
- English
- Weight
- 219 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Abstract
New possibilities of the spin‐extended Hartree–Fock method in determining the sequence of energy levels are analyzed and demonstrated by the example of some oxygen‐contained compounds.
📜 SIMILAR VOLUMES
In this article, we present a study of the localization and properties of the molecular orbitals (MOs) of polyatomic systems by using a comprehensive version of the G1 model. In this version, the wave function is written as a DODS product of univocally determined spin orbitals (MOs), "projected" on
Symmetry properties of different solutions for singlet and triplet states of some simple molecules are investigated in the framework of the half-projected Hartree-Fock (HPHF) method. HPHF initial-guess functions were obtained by using mixtures with, or substitutions by, virtual orbitals of restricte