πσ-Mediated Nonadiabatic Tunneling Dynamics of Thiophenols in S 1 : The Semiclassical Approaches

The S-H bond tunneling predissociation dynamics of thiophenol and its -substituted derivatives (2-fluorothiophenol, 2-methoxythiophenol, and 2-chlorothiphenol) in S (ππ*) where the H atom tunneling is mediated by the nearby S (πσ*) state (which is repulsive along the S-H bond extension coordinate) h...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2022-12, Vol.126 (51), p.9594-9604
Hauptverfasser:	Kim, Junggil, Woo, Kyung Chul, Kim, Kuk Ki, Kim, Sang Kyu
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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