Potential energy surface for Li+Li2: AN AB initio valence-bond calculation
β Scribed by R.N. Yardley; G.G. Balint-Kurti
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 629 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
A potential function expressed by intermolecular overlap integrals between localized molecular orbitals for water is proposed for liquid state simulations. The parameters for the potential function are calculated using the interaction energies resulting from ab initio calculations based on the MetIl
## Abstract Valence bond (VB) calculations using a doubleβzeta D95 basis set have been performed for borazine, B~3~N~3~H~6~ and for benzene, C~6~H~6~ in order to determine the relative weights of individual standard Lewis structures. In the delocalized resonance scheme of borazine, the structure (I