COMPARATIVE-STUDY OF DENSITY-FUNCTIONAL THEORY AND CONVENTIONAL AB-INITIO METHODS - ELECTRONIC-STRUCTURE OF SI2C CLUSTER

Authors
SUBRAMANIAN V VENKATESH K SIVANESAN D RAMASAMI T
Citation
V. Subramanian et al., COMPARATIVE-STUDY OF DENSITY-FUNCTIONAL THEORY AND CONVENTIONAL AB-INITIO METHODS - ELECTRONIC-STRUCTURE OF SI2C CLUSTER, Proceedings of the Indian Academy of Sciences. Chemical sciences, 110(2), 1998, pp. 127-132
Citations number
32
Categorie Soggetti
Chemistry
Journal title
Proceedings of the Indian Academy of Sciences. Chemical sciences → ACNP
ISSN journal
02534134
Volume
110
Issue
2
Year of publication
1998
Pages
127 - 132
Database
ISI
SICI code
0253-4134(1998)110:2<127:CODTAC>2.0.ZU;2-O
Abstract
Theoretical calculations have been performed on Si2C using density fun ctional theories (DFT) and conventional ab initio method employing 6-3 11G basis set. Present calculations indicate that some of the DFT met hods (B3LYP, B3P86, BHandH, BHandHLYP) employed in this study cannot p redict the observed bent structure in the case of Si2C cluster whereas , MP2, SVWN5 and B3PW91 calculations predict the bent structure, as ob served by experiment.