adiabatic state; diabatic state; adiabatic to diabatic transformation
Abstract :
[en] Following an original idea of Baer, since then several times applied to various small molecular collisional systems, it is shown that — whatever the choice of curvilinear generalized coordinates to describe the molecular gometry and overall rotation — the algebraic framework proposed by Baer remains valid provided only that the exact tensorial expression of the kinetic energy operator is used.
Disciplines :
Chemistry
Author, co-author :
Chapuisat, Xavier
Nauts, André
Dehareng, Dominique ; Université de Liège - ULiège > Centre d'ingénierie des protéines
Language :
English
Title :
Adiabatic-to-diabatic electronic state transformation and curvilinear nuclear coordinates for molecular systems
Publication date :
25 February 1983
Journal title :
Chemical Physics Letters
ISSN :
0009-2614
Publisher :
Elsevier Science, Amsterdam, Netherlands
Volume :
95
Issue :
2
Pages :
139-143
Peer reviewed :
Peer Reviewed verified by ORBi
Funders :
FRIA - Fonds pour la Formation à la Recherche dans l'Industrie et dans l'Agriculture [BE]