ALL-ELECTRON AB-INITIO CALCULATIONS ON TETRAMETHYLTIN

Citation
A. Papakondylis et al., ALL-ELECTRON AB-INITIO CALCULATIONS ON TETRAMETHYLTIN, Journal of physical chemistry, 98(36), 1994, pp. 8906-8909
Citations number
23
Categorie Soggetti
Chemistry Physical
ISSN journal
00223654
Volume
98
Issue
36
Year of publication
1994
Pages
8906 - 8909
Database
ISI
SICI code
0022-3654(1994)98:36<8906:AACOT>2.0.ZU;2-J
Abstract
All-electron ah initio (nonrelativistic) calculations on tetramethylti n, Sn(CH3)(4), have been carried out at the SCF, MP2, and MP4 levels o f theory. At the MP4 correlation level the Sn-C bond distance is predi cted to be 2.144 Angstrom, in excellent agreement with experiment. Our calculations indicate that useful results can be obtained even at the SCF level, due to a possible cancellation of relativistic and correla tion effects, provided that a good quality basis set for the metal is employed.