✦ LIBER ✦

Extended group function calculations for H2O, NH3 and CH4

✍ Scribed by P. F. Franchini; R. Moccia; M. Zandomeneghi

Publisher: John Wiley and Sons
Year: 1970
Tongue: English
Weight: 622 KB
Volume: 4
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560040504

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✦ Synopsis

Abstract

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.

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