Fundamental vibrational frequencies and spectroscopic constants of HOCS+, HSCO+, and isotopologues via quartic force fields.
作者： Ryan C. Fortenberry , Xinchuan Huang , Joseph S. Francisco , T. Daniel Crawford , Timothy J. Lee
DOI: 10.1021/JP3073206
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摘要: Besides the ν(1) O-H stretching mode at 3435 cm(-1) for HOCS(+), fundamental vibrational frequencies this cation and its HSCO(+) isomer have not been determined experimentally. Because these systems are analogues to HOCO(+), a detected interstellar molecule, believed play an important role in reactions of OCS, which has also medium, cations importance chemistry reaction surface studies. This work provides spectroscopic constants computed with perturbation theory (VPT) second order configuration interaction (VCI) method conjoined most accurate quartic force field (QFF) applied date systems. Our computations match experiment better than 2 known stretch. Additionally, there is strong agreement prediction fundamentals across methods choices QFFs. The consistency correspondence should give reference data rovibrational spectra their singly substituted isotopologues D, (18)O, (34)S.
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