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Electronic state representations at molecular potential pseudocrossings
Author(s) -
Olson John A.,
Micha David A.
Publication year - 1982
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.560220509
Subject(s) - diabatic , adiabatic process , representation (politics) , momentum (technical analysis) , physics , transformation (genetics) , coupling (piping) , range (aeronautics) , position (finance) , statistical physics , classical mechanics , quantum mechanics , chemistry , aerospace engineering , materials science , engineering , biochemistry , finance , politics , political science , law , metallurgy , economics , gene
A diabatic representation is introduced to describe electronic states around adiabatic pseudocrossings, as an alternative to presently available representations. A transformation from the adiabatic to the new diabatic representation is chosen to assure well behaved diabatic potentials for arbitrary momentum coupling strengths. Parameters of the transformation are determined by minimizing momentum couplings in the pseudocrossing region. The problem of two electronic states in one relative position variable is treated in detail and is studied with a numerical model. A comparison of results of our procedure and of other available ones is given. The present developments also provide a criterion for neglecting momentum couplings based on their strength and on the range of collision energies.