ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A simple practical procedure is proposed for the transformation of a complete-active-space self-consistent-field (CAS-SCF) wave function to Heitler–London valence bond space via the construction of an effective (Heisenberg) Hamiltonian. With such a procedure, the computed Heitler–London parameters @sQ and @sKij can be used for a posteriori rationalization of the bonding effects in molecular structures. In particular, the diabatization of the adiabatic potential surface, first proposed by Evans can now be accomplished in a rigorous way. The technique is applied to some previously computed transition structures for cycloaddition reactions.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.455404
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