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Perturbation theories and wave functions for calculation of electronic polarizabilities application to DNA bases
Author(s) -
Adams Steven,
Nir Shlomo,
Rein Robert
Publication year - 1975
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560090412
Subject(s) - wave function , perturbation (astronomy) , ab initio , perturbation theory (quantum mechanics) , basis set , polarizability , electronic structure , quantum mechanics , chemistry , physics , molecule , computational chemistry
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.