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Ghassemi, Elham Nour, Larson, Jonas and Larson, Asa (2014). A diabatic representation of the two lowest electronic states of Li-3. J. Chem. Phys., 140 (15). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

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Abstract

Using the Multi-Reference Configuration Interaction method, the adiabatic potential energy surfaces of Li-3 are computed. The two lowest electronic states are bound and exhibit a conical intersection. By fitting the calculated potential energy surfaces to the cubic E circle times epsilon Jahn-Teller model we extract the effective Jahn-Teller parameters corresponding to Li-3. These are used to set up the transformationmatrix which transforms from the adiabatic to a diabatic representation. This diabatization method gives a Hamiltonian for Li-3 which is free from singular non-adiabatic couplings and should be accurate for large internuclear distances, and it thereby allows for bound dynamics in the vicinity of the conical intersection to be explored. (C) 2014 AIP Publishing LLC.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Ghassemi, Elham Nour UNSPECIFIED UNSPECIFIED UNSPECIFIED Larson, Jonas UNSPECIFIED UNSPECIFIED UNSPECIFIED Larson, Asa UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-440528
DOI:	10.1063/1.4871014
Journal or Publication Title:	J. Chem. Phys.
Volume:	140
Number:	15
Date:	2014
Publisher:	AMER INST PHYSICS
Place of Publication:	MELVILLE
ISSN:	1089-7690
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language POTENTIAL-ENERGY SURFACE; GROUND-STATE; VIBRONIC STRUCTURE; EXCITED-STATES; LITHIUM TRIMER; SPECTROSCOPY; SODIUM; MOLECULES; DYNAMICS; LI3 Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/44052