Volume 5, Issue 4
Theoretical Treatment of Ultrafast Decay of Excited Vibronic States in the Improved Adiabatic Approximation

Jian Lei and Rongxing He

10.4208/cicc.2017.v5.n4.2

Commun. Comput. Chem., 5 (2017), pp. 110-120.

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  • Abstract

In the present paper, the non-radiative transition S1→S0 of pyrazine was investigated by employing the improved Born-Oppenheimer adiabatic approximation, in which the conical intersection is shown to be avoided. Vibrational frequencies, normal coordinates, and non-adiabatic coupling matrix elements were obtained by ab initio quantum chemical methods. Calculated rate constants of internal conversion S1→ S0 are τ(υ=0)=61.7 ps and τ(υ=1)=61.2 ps in good agreement with the experimental findings.

  • History

Published online: 2018-10

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