ISSN:
1432-2234
Schlagwort(e):
Key words: Diabatic states
;
Potential energy surfaces
;
Avoided crossings
;
Conical intersections
;
Diabatization adapted orbitals
;
Configuration interaction
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract . An electronic structure-based construction of diabatic states from adiabatic states is formulated that is applicable when individual diabatic states contain several dominant configurations. It is accomplished by maximizing the electronic uniformity of the diabatic states with respect to their dominant configurations throughout the entire nuclear coordinate region. The configurations are generated from unambiguously defined diabatization-adapted molecular orbitals. The orthogonal transformation from adiabatic to diabatic states is deduced by an intrinsic analysis of the adiabatic CI coefficients, without calculating matrix elements of additional, derivative or non-derivative operators. The practicality of the method is demonstrated by applying it to the conical intersection region of the 11 A 1 and 21 A 1 states of ozone.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/s002140050236
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