Vibronic coupling in the first four electronic states of CH2F+2

Sarkar, Rudraditya ; Mahapatra, Susanta (2015) Vibronic coupling in the first four electronic states of CH2F+2 Molecular Physics, 113 (19-20). pp. 3073-3084. ISSN 0026-8976

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Vibronic coupling in the energetically lowest first four electronic states of CH2F+2 is studied in this paper. A model 4×4 Hamiltonian is constructed in a diabatic electronic representation employing normal coordinates of vibrational modes and standard vibronic coupling theory. Extensive ab initio quantum chemistry calculations are carried out to determine the parameters of the Hamiltonian and energetic ordering of the electronic states. The topographical features of the latter are examined at length and several conical intersections are established. Nuclear dynamics calculations on coupled electronic states are carried out from first principles by propagating wave packet. Theoretically calculated broad band vibronic structure of the four states are found to be in good accord with the experimental results.

Item Type:Article
Source:Copyright of this article belongs to Taylor & Francis.
Keywords:Vibronic Coupling; Diabatic Hamiltonian; Conical Intersection
ID Code:103016
Deposited On:01 Feb 2018 12:19
Last Modified:01 Feb 2018 12:19

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