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A combined density functional theory and coupled cluster method investigation of the structural properties and stabilities of radical CH (sub 2) CP and its isomers
- Source :
- Journal of Physical Chemistry A. Feb 23, 2006, Vol. 110 Issue 7, p2411, 10 p.
- Publication Year :
- 2006
-
Abstract
- The doublet potential energy surface of radial system [C (sub 2), H (sub 2), P] is investigated at the UB3LYP/6-311++G-(d.p) and UCCSD (T)/6-311++G (2df, 2p) (single point) levels. The structural nature of stable radical isomers is discussed based on bonding characteristics, single electron spin distribution and comparison with their analogues.
Details
- Language :
- English
- ISSN :
- 10895639
- Volume :
- 110
- Issue :
- 7
- Database :
- Gale General OneFile
- Journal :
- Journal of Physical Chemistry A
- Publication Type :
- Academic Journal
- Accession number :
- edsgcl.145001079