Electronic Resource
Springer
Theoretical chemistry accounts
47 (1978), S. 193-203
ISSN:
1432-2234
Keywords:
VB method
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract As a first step in the development of a semiempirical VB method,ab initio VB calculations were performed to obtain potential energy curves for the molecules HF and BeH2 and the energy profile of the collinear exchange reaction F + H2 → HF + H. The applicability of the method is discussed with particular emphasis on the calculation of integrals over OAO's, the choice of valence structures to be included in the CI scheme and the interpretation of the wave function in terms of OAO's.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00577161
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