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W4 thermochemistry of P2 and P4. Is the CODATA heat of formation of the phosphorus atom correct?
- Source :
-
Molecular Physics . 10/10/2007, Vol. 105 Issue 19-22, p2499-2505. 7p. 3 Charts. - Publication Year :
- 2007
-
Abstract
- The high-accuracy W4 computational thermochemistry protocol, and several post-W4 methods, have been applied to the P2 and P4 molecules. Contrary to previous studies, we find the experimental thermochemistry to be fundamentally sound. The reaction enthalpy for P4→2P2 has a very significant contribution from post-CCSD(T) correlation effects. We derive a gas-phase heat of formation for the phosphorus atom of [image omitted] kcal mol-1 and [image omitted] kcal mol-1, in the upper half of the CODATA uncertainty interval. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00268976
- Volume :
- 105
- Issue :
- 19-22
- Database :
- Academic Search Index
- Journal :
- Molecular Physics
- Publication Type :
- Academic Journal
- Accession number :
- 27950080
- Full Text :
- https://doi.org/10.1080/00268970701543572