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Approximate theoretical determination of molecular static polarizabilities
Author(s) -
Seger G.,
Kochanski E.
Publication year - 1980
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.560170510
Subject(s) - perturbation theory (quantum mechanics) , wave function , computational chemistry , ab initio , order (exchange) , perturbation (astronomy) , basis (linear algebra) , chemistry , physics , atomic physics , molecular physics , quantum mechanics , mathematics , geometry , finance , economics
Molecular polarizabilities are computed using ab initio SCF wave functions and second‐order perturbation theory with special attention given to the use of a shifted denominator. Rather small basis sets are used, in order to obtain reasonable values at a reduced cost. Results are presented for H 2 , CO, H 2 O, C 2 H 4 , OCS, C 6 H 6 , Cl 2 , Br 2 , I 2 .