OffDiagonal Hypervirial Theorems as Constraints
Abstract
The method of constrained variation is extended to offdiagonal constraints. We apply the method of linear constrained variation to make approximate wavefunctions satisfy any particular offdiagonal hypervirial theorem. Attention is then focused on atomic transition probabilities. Numerical examples are presented to demonstrate the feasibility of obtaining the same result for the probability of a given transition using the different alternative expressions.
 Publication:

Journal of Chemical Physics
 Pub Date:
 August 1968
 DOI:
 10.1063/1.1670224
 Bibcode:
 1968JChPh..49.1302C