Theoretical interpretation of the UV-vis spectrum of the CS2/Cl complex in the spectral region 320-550 nm

Cristopher Camacho, Chi Wen Cheng, Henryk Arnold Witek, Yuan-Pern Lee

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2 引文 斯高帕斯(Scopus)

摘要

Accurate multireference configuration interaction and time-dependent density functional calculations have been performed to interpret the experimental UV-vis spectrum of the CS2/Cl complex in the spectral region 320-550 nm. The molecular structure of the complex responsible for the previously observed UV-vis spectrum is recognized as ClSCS, not ClCS 2. Two low-lying excited states of ClSCS, responsible for its optical absorption, have been identified and analyzed. Optical excitation of ClSCS leads to the excitation-specific bond elongation that may lead to photofragmentation of the molecule. In addition, experimental conditions for verifying the presence of ClCS2 are identified and detailed characterization of its optically active excited states with possible photofragmentation pathways is given.

原文English
頁(從 - 到)11008-11016
頁數9
期刊Journal of Physical Chemistry A
114
發行號41
DOIs
出版狀態Published - 21 10月 2010

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