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Diabatic surfaces which permute into one another
Author(s) -
Hall G. G.
Publication year - 1987
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.560310309
Subject(s) - diabatic , conical intersection , analogy , permutation (music) , intersection (aeronautics) , property (philosophy) , conical surface , wave function , function (biology) , potential energy , statistical physics , energy (signal processing) , mathematics , physics , computer science , quantum mechanics , theoretical physics , geometry , engineering , linguistics , philosophy , epistemology , evolutionary biology , acoustics , adiabatic process , biology , aerospace engineering
Some of the problems, discussed recently, with the idea that every molecule has a structure can be removed by adopting the idea that some molecules have several structures with probabilities of transfer between them. This is supported theoretically by using diabatic energy surfaces and wave functions. Since these are not easy to define in general, their definition is given in the special case where the surfaces permute into one another. Two kinds of permutation operations are required. The analysis is given more fully for two intersecting diabatic surfaces. The analogy to the double‐valued property of the wave function near a conical intersection is given.