✦ LIBER ✦

Ionization potentials of CH4 and H2O computed using quasi-degenerate many body perturbation theory (QD-MBPT)

✍ Scribed by Sally Prime; Michael A. Robb

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 492 KB
Volume: 47
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)85033-1

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✦ Synopsis

The vertical ionization potentials for CH4 and Hz0 are computed using the quasidegencratc many body perturbation method of Brandow in a pti function approximation that neglects nondiagonal hole line diagrams and all the "folded" diagrams. The results obtained for localised orbitals are significantly better than for canonical orbitals for the lowest ionization potentials.