Vibrational Shifts of HXeCl in Matrix Environments

The hybrid quantum-classical simulations are performed to investigate the unusual vibrational spectral shifts of a noble-gas hydride HXeCl in matrix environments (in Ne, Ar, Kr, and Xe matrixes). The high-level ab initio calculations at the CCSD(T) level are employed to construct interaction potenti...

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Published inThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 118; no. 2; pp. 380 - 387
Main Authors Niimi, Keisuke, Nakayama, Akira, Ono, Yuriko, Taketsugu, Tetsuya
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 16.01.2014
Subjects
Blue shift
Computer simulation
Mathematical analysis
Monte Carlo methods
Physical chemistry
Potential energy
Spectra
Stretching
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Summary:The hybrid quantum-classical simulations are performed to investigate the unusual vibrational spectral shifts of a noble-gas hydride HXeCl in matrix environments (in Ne, Ar, Kr, and Xe matrixes). The high-level ab initio calculations at the CCSD(T) level are employed to construct interaction potential energy surfaces between HXeCl and noble-gas atoms (Ne, Ar, Kr, and Xe). The configurations of noble-gas atoms are sampled by the Monte Carlo simulations and the vibrational levels of HXeCl in the presence of the surrounding noble-gas atoms are solved by the DVR approach. It is found that the H–Xe stretching frequencies are blue-shifted from the isolated gas-phase value in all matrix environments and that the relative blue shifts are in good agreement with the experimental results (Ne < Xe < Kr), demonstrating that the explicit treatment of matrix environments around HXeCl is essential to reproduce the observed unusual vibrational shifts.
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ISSN:1089-5639
1520-5215
DOI:10.1021/jp411298p