Reference : Energy hypersurface local properties of the O2HF-1 rearrangement
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
http://hdl.handle.net/2268/3988
Energy hypersurface local properties of the O2HF-1 rearrangement
English
Dive, Georges [Université de Liège - ULg > > Centre d'ingénierie des protéines >]
Dehareng, Dominique mailto [Université de Liège - ULg > > Centre d'ingénierie des protéines >]
Culot, Patrick [Université de Liège - ULg > > Centre d'ingénierie des protéines >]
Ghuysen, Jean-Marie [Université de Liège - ULg > > Centre d'ingénierie des protéines >]
1992
Chemical Physics Letters
Elsevier Science
195
2-3
189-193
Yes (verified by ORBi)
International
0009-2614
Amsterdam
The Netherlands
[en] Potential energy surface ; violation of Murrell's proposal ; O2HF-
[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.
Centre d'Ingénierie des Protéines - CIP
Politique Scientifique Fédérale (Belgique) = Belgian Federal Science Policy
Researchers ; Professionals ; Students
http://hdl.handle.net/2268/3988
10.1016/0009-2614(92)86134-4

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