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Perturbation theories and wave functions for calculation of electronic polarizabilities application to DNA bases

✍ Scribed by Steven Adams; Shlomo Nir; Robert Rein

Publisher
John Wiley and Sons
Year
1975
Tongue
English
Weight
509 KB
Volume
9
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Three different forms of perturbation theories, variational perturbation, finite perturbation and second‐order, are evaluated regarding their value for calculation of electronic polarizabilities of small and intermediate size molecules. It is concluded that with the practical constraint of a small basis set the variational perturbation method is the most promising alternative for calculation of polarizabilities. For several small molecules, our calculated polarizabilities indicate that both IEHT and ab initio wave functions give values in close agreement with each other. Variational perturbation calculations of polarizabilities with IEHT wave functions also include the DNA bases.

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