Back to Search
Start Over
Theoretical study of the [Si, C, P, O] potential energy surface.
- Source :
- Molecular Physics; 9/10/2007, Vol. 105 Issue 17/18, p2423-2432, 10p, 4 Diagrams, 2 Charts, 1 Graph
- Publication Year :
- 2007
-
Abstract
- The structures, energetics, spectroscopies and stability of the doublet [Si, C, P, O] radical are explored at the density functional theory and ab initio levels. Eighteen isomers connected by 22 interconversion transition states are located at the DFT/B3LYP/6-311G(d) level. The structures of the kinetically stable isomers and the relevant transition states are further optimized at the QCISD/6-311G(d) level followed by CCSD(T)/6-311 + G(2df) single-point energy calculations. At the QCISD/6-311G(d) level, the lowest-lying isomer is the cyclic O-cCSiP 8 (0.0 kcal/mol) with considerable kinetic stability of 22.0 kcal/mol. In addition, two bent isomers OSiCP 1 (7.3 kcal/mol) and SiCPO 3 (34.7 kcal/mol) also possess considerable kinetic stability (more than 10.0 kcal/mol). As a result, three isomers 1, 3 and 8 are predicted to be possible candidates for future experimental and astrophysical detection. The bonding nature of the three isomers is analysed. The calculated results are compared with those of the analogous radical [Si, C, N, O]. Implications in the laboratory and interstellar space are also discussed. The predicted structures and spectroscopic properties are expected to be informative for the identification of [Si, C, P, O] in the laboratory and space. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00268976
- Volume :
- 105
- Issue :
- 17/18
- Database :
- Complementary Index
- Journal :
- Molecular Physics
- Publication Type :
- Academic Journal
- Accession number :
- 27949782
- Full Text :
- https://doi.org/10.1080/00268970701687395