Ab Initio valence bond treatment of simple molecules
β Scribed by M. Raimondi; G. F. Tantardini; M. Simonetta
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 273 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract An __ab initio__ valence bond (VB) method for calculating energies and wave functions for simple electronic systems is described and the results of its application to methylene are given together with extensive comparisons with previous theoretical results.
In this work the classical valence-bond VB theory of the 1930s is recast Ε½ . in a fully ab initio modern form. The basic premises are simply i that valency is associated with singly occupied orbitals on the constituent atoms of a molecule, more Ε½ . tightly bound electrons being assigned to a ''core,
## Abstract An __ab initio__ nonorthogonal valence bond program, called XMVB, is described in this article. The XMVB package uses HeitlerβLondonβSlaterβPauling (HLSP) functions as state functions, and calculations can be performed with either all independent state functions for a molecule or prefer