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New valley ridge inflection point associated to the bifurcation of a valley on potential energy surfaces
Author(s) -
Palmeiro R.,
Castaño O.
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21517
Subject(s) - ridge , inflection point , bifurcation , maxima and minima , point (geometry) , adiabatic process , symmetry (geometry) , asymmetry , surface (topology) , energy (signal processing) , quantum , physics , geometry , statistical physics , mathematics , geology , mathematical analysis , quantum mechanics , nonlinear system , paleontology
There are currently two definitions of valley ridge inflection point on an adiabatic potential energy surface (PES), one introduced by Basilevsky and the other by Valtazanos and Ruedenberg. Here, we investigate the validity of both definitions on bidimensional surfaces without symmetry constraints, with neither producing completely satisfactory results. Hence, we propose new conditions which must obey a valley bifurcation point (VBP) locally and demonstrate that such conditions are necessary when a valley splits into two, finishing at two energy minima. Finally, we localize such VBPs on the bidimensional surfaces and check the certainty of our previous deductions. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007