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A curious artifact in the potential energy surface for the atomic fluorine + hydrogen fluoride abstraction reaction

Authors :
Gary L. Fox
H. B. Schlegel
Source :
Journal of the American Chemical Society. 115:6870-6876
Publication Year :
1993
Publisher :
American Chemical Society (ACS), 1993.

Abstract

The reaction F+HF→HF+F has been studied using ab initio molecular orbital theory at UHF, MP2, MP3, MP4, CCD, CCSD, CID, CISD, QCISD, QCISD(T), and CASSCF levels of theory with the 3-21G, 6-31G ** , 6-311++G ** , and D95++(3df,2p) basis sets. The UHF, MP4, CIS, CISD, CCSD, QCISD, QCISD(T), and CASSCF levels of theory predict the transition state to be a highly bent C 2υ symmetry structure, whereas MP2, MP3, and CCD levels predict the C 2υ symmetry structure to be a shallow minimum bound by up to 0.4 kcal/mol

Details

ISSN :
15205126 and 00027863
Volume :
115
Database :
OpenAIRE
Journal :
Journal of the American Chemical Society
Accession number :
edsair.doi...........c9f59531d68616998e5fb96523d13bf0