Potential energy surface; violation of Murrell's proposal; O2HF-
Abstract :
[en] This work analyses a case where Murrell's proposal, stating that a second-order point must lie above a first-order one, is apparently violated. Study at the SCF-UMP2 level within the D95 + + basis set, of one critical point of the O2HF- anion, previously proposed to be of order two by Lopez, shows the importance of the electronic correlation. The critical point associated with the (2)PI first-order ones. The present analysis reveals that this contradistinction can be explained by three unconsidered elements: the local symmetry, the electronic correlation and the internal variables description.
Research Center/Unit :
CIP - Centre d'Ingénierie des Protéines - ULiège
Disciplines :
Chemistry
Author, co-author :
Dive, Georges ; Université de Liège - ULiège > Centre d'ingénierie des protéines
Dehareng, Dominique ; Université de Liège - ULiège > Centre d'ingénierie des protéines
Culot, Patrick; Université de Liège - ULiège > Centre d'ingénierie des protéines
Ghuysen, Jean-Marie ; Université de Liège - ULiège > Centre d'ingénierie des protéines
Language :
English
Title :
Energy hypersurface local properties of the O2HF-1 rearrangement
Publication date :
1992
Journal title :
Chemical Physics Letters
ISSN :
0009-2614
Publisher :
Elsevier Science, Amsterdam, Netherlands
Volume :
195
Issue :
2-3
Pages :
189-193
Peer reviewed :
Peer Reviewed verified by ORBi
Funders :
BELSPO - SPP Politique scientifique - Service Public Fédéral de Programmation Politique scientifique
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Bibliography
Ditchfield, Hehre, Pople (1971) Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules. The Journal of Chemical Physics 54:724.
Ditchfield, Hehre, Pople (1972) Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules. The Journal of Chemical Physics 56:2257.
Lopez (1989) Stationary points on the potential energy surface of O2?HF and O2?H2O. Journal of Computational Chemistry 10:55.
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