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A tri-atomic Renner-Teller system entangled with Jahn-Teller conical intersections.
MedLine Citation:
PMID:  23320674     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The present study concentrates on a situation where a Renner-Teller (RT) system is entangled with Jahn-Teller (JT) conical intersections. Studies of this type were performed in the past for contours that surround the RT seam located along the collinear axis [see, for instance, G. J. Halász, Á. Vibók, R. Baer, and M. Baer, J. Chem. Phys. 125, 094102 (2006)]. The present study is characterized by planar contours that intersect the collinear axis, thus, forming a unique type of RT-non-adiabatic coupling terms (NACT) expressed in terms of Dirac-δ functions. Consequently, to calculate the required adiabatic-to-diabatic (mixing) angles, a new approach is developed. During this study we revealed the existence of a novel molecular parameter, η, which yields the coupling between the RT and the JT NACTs. This parameter was found to be a pure number η = 22/π (and therefore independent of any particular molecular system) and is designated as Renner-Jahn coupling parameter. The present study also reveals an unexpected result of the following kind: It is well known that each (complete) group of states, responsible for either the JT-effect or the RT-effect, forms a Hilbert space of its own. However, the entanglement between these two effects forms a third effect, namely, the RT∕JT effect and the states that take part in it form a different Hilbert space.
Authors:
A Csehi; A Bende; G J Halász; Á Vibók; A Das; D Mukhopadhyay; M Baer
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Publication Detail:
Type:  JOURNAL ARTICLE    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  138     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-16     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  024113     Citation Subset:  -    
Affiliation:
Department of Information Technology, University of Debrecen, H-4010 Debrecen, P.O. Box 12, Hungary.
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