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Does CH 5+ prefer a C2vrather than a Csstructure?

Does CH 5+ prefer a C2vrather than a Csstructure?

Authors :
Paul von Ragué Schleyer
José Walkimar de M. Carneiro
Source :
Journal of Computational Chemistry. 13:997-1003
Publication Year :
1992
Publisher :
Wiley, 1992.

Abstract

The closely related C s (1) and C 2v (3) structures of CH 5 + have been reinvestigated at many ab initio levels using MP2/6-31G .. and MP2/6-311++G(2df,2pd) geometries. The largest basis sets employed were 6-311 (3df,2p), 6-311++G(3df,3pd), and the Dunning «correlation consistent» polarized triple-split valence basis set (cc-pVTZ). Electron correlation was probed at the MP4 level, but the QCISD method was also used with the largest basis sets

Details

ISSN :
01928651
Volume :
13
Database :
OpenAIRE
Journal :
Journal of Computational Chemistry
Accession number :
edsair.doi...........1c93066a0196982422d7fdf5271662fe
Full Text :
https://doi.org/10.1002/jcc.540130810