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Does CH 5+ prefer a C2vrather than a Csstructure?
Does CH 5+ prefer a C2vrather than a Csstructure?
- 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