ORBi: Chapuisat Xavier - Adiabatic-to-diabatic electronic state transformation and curvilinear nuclear coordinates for molecular systems

Reference : Adiabatic-to-diabatic electronic state transformation and curvilinear nuclear coordinate...


	Document type :	Scientific journals : Article
	Discipline(s) :	Physical, chemical, mathematical & earth Sciences : Chemistry
	To cite this reference:	http://hdl.handle.net/2268/3537

Title :	Adiabatic-to-diabatic electronic state transformation and curvilinear nuclear coordinates for molecular systems
Language :	English
Author, co-author :	Chapuisat, Xavier [ > > ]
	Nauts, André [ > > ]
	Dehareng, Dominique [Université de Liège - ULg > > Centre d'ingénierie des protéines >]
Publication date :	25-Feb-1983
Journal title :	Chemical Physics Letters
Publisher :	Elsevier Science
Volume :	95
Issue/season :	2
Pages :	139-143
Audience :	International
ISSN :	0009-2614
City :	Amsterdam
Country :	The Netherlands
Keywords :	[en] 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.
Funders :	Fonds pour la formation à la Recherche dans l'Industrie et dans l'Agriculture (Communauté française de Belgique) - FRIA
Target :	Researchers ; Professionals ; Students
Permalink :	http://hdl.handle.net/2268/3537

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