Theoretical Interpretation of the UV−vis Spectrum of the CS2/Cl Complex in the Spectral Region 320−550 nm

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• 作者：Cristopher Camacho ; Chi-Wen Cheng ; Henryk A. Witek ; Yuan-Pern Lee
• 刊名：Journal of Physical Chemistry A
• 出版年：2010
• 出版时间：October 21, 2010
• 年：2010
• 卷：114
• 期：41
• 页码：11008-11016
• 全文大小：542K
• 年卷期：v.114,no.41(October 21, 2010)
• ISSN：1520-5215

文摘

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 ClCS₂. 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.