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Chui-Peng Kong, Zeng-Xia Zhao and Hong-Xing Zhang Theoretical computation of low-lying electronic states of HCNS: A CASPT2 study International Journal of Quantum Chemistry 113

Version of Record online: 18 OCT 2012 | DOI: 10.1002/qua.24334

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HCNS and its isomers have been detected in the interstellar cloud and are formed by decomposition of larger molecules upon UV irradiation. The excited state geometries, excitation energies, and adsorption wavelengths for these molecules are predicted using high-level quantum chemical methods.

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