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Matrix site effects on vibrational frequencies of HXeCCH, HXeBr, and HXeI: a hybrid quantum-classical simulation

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Title: Matrix site effects on vibrational frequencies of HXeCCH, HXeBr, and HXeI: a hybrid quantum-classical simulation
Authors: Niimi, Keisuke Browse this author
Taketsugu, Tetsuya Browse this author →KAKEN DB
Nakayama, Akira Browse this author →KAKEN DB
Keywords: noble-gas hydride
matrix shift
hybrid quantum-classical simulation
Issue Date: 17-Feb-2015
Publisher: The Royal Society of Chemistry
Journal Title: Physical chemistry chemical physics
Volume: 17
Issue: 12
Start Page: 7872
End Page: 7880
Publisher DOI: 10.1039/c5cp00568j
PMID: 25716235
Abstract: The matrix shifts of the H-Xe stretching frequency of noble-gas hydrides, HXeCCH, HXeBr, and HXeI in various noble-gas matrices (in Ne, Ar, Kr, and Xe matrices) are investigated via the hybrid quantum-classical simulations. The order of the H-Xe stretching frequencies is found to be v(gas) < v(Ne) < v(Xe) < v(Kr) < v(Ar) for HXeCCH and HXeBr, while it is v(gas) < v(Ne) < v(Xe) < v(Ar) < v(Kr) for HXeI. This order is anomalous with respect to the matrix dielectric constants, and the calculated results reproduce the experimentally observed shifts quite successfully. We also find that the matrix shifts from the gas-phase values are Delta v(HXeCCH) approximate to Delta v(HXeCl) < Delta v(HXeBr) < Delta v(HXeI) in the same noble-gas matrix environments, which implies that the weakly bound molecules exhibit large matrix shifts. The local trapping site is analyzed in detail, and it is shown that a realistic modeling of the surrounding matrix environments is essential to describe the unusual matrix shifts accurately.
Type: article
Appears in Collections:触媒科学研究所 (Institute for Catalysis) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 中山 哲

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