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A curious artifact in the potential energy surface for the atomic fluorine + hydrogen fluoride abstraction reaction
- 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
- Subjects :
- Electronic correlation
Chemistry
Bent molecular geometry
Ab initio
Molecular orbital theory
General Chemistry
Hydrogen atom abstraction
Biochemistry
Molecular physics
Catalysis
Symmetry (physics)
Abstraction (mathematics)
Colloid and Surface Chemistry
Computational chemistry
Potential energy surface
Subjects
Details
- ISSN :
- 15205126 and 00027863
- Volume :
- 115
- Database :
- OpenAIRE
- Journal :
- Journal of the American Chemical Society
- Accession number :
- edsair.doi...........c9f59531d68616998e5fb96523d13bf0