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Ab Initio valence bond treatment of simple molecules

✍ 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

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πŸ“œ SIMILAR VOLUMES


Ab initio valence bond calculations. I.
✍ Gian Franco Tantardini; Mario Raimondi; Massimo Simonetta πŸ“‚ Article πŸ“… 1973 πŸ› John Wiley and Sons 🌐 English βš– 518 KB

## 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.

New problems for ab-initio valence bond
✍ Massimo Simonetta; Mario Raimondi; Gian Franco Tantardini πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 251 KB
An ab initio form of classical valence-b
✍ Roy McWeeny πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 181 KB πŸ‘ 2 views

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,

XMVB: A program for ab initio nonorthogo
✍ Lingchun Song; Yirong Mo; Qianer Zhang; Wei Wu πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 151 KB

## Abstract An __ab initio__ nonorthogonal valence bond program, called XMVB, is described in this article. The XMVB package uses Heitler–London–Slater–Pauling (HLSP) functions as state functions, and calculations can be performed with either all independent state functions for a molecule or prefer