@Article{CiCC-5-110,
author = {},
title = {Theoretical Treatment of Ultrafast Decay of Excited Vibronic States in the Improved Adiabatic Approximation},
journal = {Communications in Computational Chemistry},
year = {2018},
volume = {5},
number = {4},
pages = {110--120},
abstract = {<p style="text-align: justify;">In the present paper, the non-radiative transition ${\rm S}_1→{\rm S}_0$ 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 ${\rm S}_1→{\rm S}_0$ are $τ(υ=0)=61.7 $ ps and $τ(υ=1)=61.2$ ps in good agreement with the experimental
findings.</p>},
issn = {2617-8575},
doi = {https://doi.org/10.4208/cicc.2017.v5.n4.2 },
url = {http://global-sci.org/intro/article_detail/cicc/12750.html}
}