Potential energy and trajectory calculations of bond-bond crossing in simple models
β Scribed by G.F. Tantardini; M. Raimondi; M. Simonetta
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 558 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The method of diatomirs-in-molecules (DIM) is applied to the I'H2 system, With spin-orbit interaction neglected, all elements of the 24 X 24 ha~~ton~an matrix are tabulated as analytic functions of the six ditomic fragment potential curves. It is found t&at negkcr of off&iagonal 8 X 8 bfocks in the
It IS sho-.vn how the orbltals m a comFleteIy general multwtructure valence-bond wavefunctIon ma) be optunlsed, usmg the generahsed Enlloum theorem. The resulting VB SCF method IS a powerful generahsatlon of the hIC SCF method, to permit the use of non-orthogonal orbltals. Some test cakularlons on O