Basis sets in the LCAO Xα method. On the use of bond-centered basis functions in second-row homonuclear diatomics

✍ Scribed by H. Jörg; N. Rösch; J.R. Sabin; B.I. Dunlap

• Publisher: Elsevier Science
• Year: 1985
• Tongue: English
• Weight: 611 KB
• Volume: 114
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(85)85135-6

✦ Synopsis

A series of LCAO (GTO) XY cakulations on the model system S12 _h.as been performed m an attempt to estabbh standardzed bask sets for molecules contaixung second-row atoms. En contrast to prenous inves~ations, bond-centered orbital basis functions turned out to be unnecessary. Tite effect of bond-centered auxihary basis functions was found to be rather minor. Spectroscopic constants for the lowest state of certain symmeties were obtained with an accuracy comparable to that of current CI investqations. Caiculattons on sl',, AI2 and Al; confirmed this fimhng.