Factors Affecting the Branching Ratio of Photodissociation: Thiophenol Studied through Quantum Wavepacket Dynamics

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Heesun AnKyoung Koo Baeck

Abstract

The photodissociation dynamics of thiophenol (PhSH) excited to the 1(1) ππ* state was investigated by time-dependent quantum wavepacket propagation within two-dimensional (2D) space consisting of the S-H bond and -SH torsion. We systematically studied the dependence of the branching ratio (Ã/X(~)) between the two electronic states of the phenylthiyl radical (PhS(.) ) on several factors of the 2D potential energy surfaces (PESs). The effect of a reduced initial barrier to the first ππ*/πσ* conical intersection (CI) was found to be marginal, whereas the effects of a reduced torsional barrier of -SH on the excited ππ* state and the mitigated slope of the πσ* PES between the first (ππ*/πσ*) and the second (πσ*/S0 ) CIs were noticeable. The effect of the slope on the branching ratio has never been previously noticed. It was shown that the branching ratio can be sufficiently above unity without pre-excitation of the torsion mode of -SH, which has been assumed so far.

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Citations

Jan 29, 2016·The Journal of Physical Chemistry. a·Young Choon ParkKyoung Koo Baeck
Apr 9, 2016·Physical Chemistry Chemical Physics : PCCP·Rebecca A IngleMichael N R Ashfold
Nov 6, 2018·Physical Chemistry Chemical Physics : PCCP·Linyao ZhangShaozeng Sun
Jul 27, 2021·The Journal of Physical Chemistry. a·Junggil KimSang Kyu Kim
Jun 2, 2018·The Journal of Physical Chemistry. a·Guang-Shuang-Mu LinDaiqian Xie
Mar 12, 2019·The Journal of Physical Chemistry. a·Jean Sun LimSang Kyu Kim
Oct 19, 2017·The Journal of Physical Chemistry. a·Guang-Shuang-Mu LinDaiqian Xie
Aug 14, 2020·The Journal of Physical Chemistry Letters·Kyung Chul Woo, Sang Kyu Kim

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