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Dynamic potential barrier effects in hydrogen tunneling in trans—cis isomerizations

✍ Scribed by Zhongzhi Yang; Yue Qin; Donald L. Thompson

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
447 KB
Volume
206
Category
Article
ISSN
0009-2614

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✦ Synopsis

A simple model is employed to illustrate the influence of the dynamic effective potential resulting from torsional motion on tunneling via bending modes in trans.-& isomerization in polyatomic molecules. We show that the effect is significant and can determine the dominant tunneling mode in systems such as HSiOH.

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Cis-lrorls photoisomerism of styrene is investigated from a theoreticA point of view. Curves of the potential ener,g as a function of the rotation angle (ti) around the ethyIenic bond were obtained for the ground state and a few excited states by the CIPSI PCILO method. The potential surface of the