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Computation of charge-transfer energies by perturbation theory

✍ Scribed by Anthony J. Stone

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
873 KB
Volume
211
Category
Article
ISSN
0009-2614

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✦ Synopsis

The charge-transfer energy of a van der Waals complex is an ill-defined pan of the induction (polarization) energy, and vanishes in the limit of a complete basis. However in the case of a finite basis the two effects can be distinguished, although the distinction is basis-set dependent and to some extent arbitrary, and the charge-transfer term can be computed in a BSSE-free manner. In the cases examined the charge-transfer energy is small, though not always negligible; for instance there is a contribution to the binding energy of the water dimer that is approximately -4 kJ mol-' at the equilibrium geometry.

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