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• W3100320650 abstract "Using the Multi-Reference Configuration Interaction method, the adiabatic potential energy surfaces of Li3 are computed. The two lowest electronic states are bound and exhibit a conical intersection. By fitting the calculated potential energy surfaces to the cubic Exe Jahn-Teller model we extract the effective Jahn-Teller parameters corresponding to Li3. These are used to set up the transformation matrix which transforms from the adiabatic to a diabatic representation. This diabatization method gives a Hamiltonian for Li3 which is free from singular 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." @default.
• W3100320650 created "2020-11-23" @default.
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• W3100320650 creator A5062224396 @default.
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• W3100320650 date "2014-04-16" @default.
• W3100320650 modified "2023-09-25" @default.
• W3100320650 title "A diabatic representation of the two lowest electronic states of Li3" @default.
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• W3100320650 doi "https://doi.org/10.1063/1.4871014" @default.
• W3100320650 hasPublicationYear "2014" @default.
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