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Extended group function calculations for H 2 O, NH 3 and CH 4
Author(s) -
Franchini P. F.,
Moccia R.,
Zandomeneghi M.
Publication year - 1970
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.560040504
Subject(s) - wave function , observable , group (periodic table) , chemistry , ground state , function (biology) , computational chemistry , configuration interaction , atomic physics , physics , quantum mechanics , excited state , evolutionary biology , biology
Wave functions expressed as antisymmetrized products of strongly orthogonal geminals have been evaluated for H 2 O, NH 3 and CH 4 . The geminals have been expressed as linear combinations of 2 × 2 detors constructed with localized SCF ‐ MO 's. Several ground state observables have been computed together with the electric polarizabilities and magnetic susceptibilities. In addition, a configuration interaction calculation limited to all possible double group excitations has been carried out.