A diabatic representation of the two lowest electronic states of Li-3
Number of Authors: 3
2014 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 140, no 15, 154304- p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2014. Vol. 140, no 15, 154304- p.
IdentifiersURN: urn:nbn:se:su:diva-105226DOI: 10.1063/1.4871014ISI: 000336045800015OAI: oai:DiVA.org:su-105226DiVA: diva2:731870
FunderSwedish Research Council