Vibrational Shifts of HXeCl in Matrix EnvironmentsClick to copy article linkArticle link copied!
Abstract
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.
Cited By
Smart citations by scite.ai include citation statements extracted from the full text of the citing article. The number of the statements may be higher than the number of citations provided by ACS Publications if one paper cites another multiple times or lower if scite has not yet processed some of the citing articles.
This article is cited by 9 publications.
- Satoshi Maeda, Tetsuya Taketsugu, Koichi Ohno, and Keiji Morokuma . From Roaming Atoms to Hopping Surfaces: Mapping Out Global Reaction Routes in Photochemistry. Journal of the American Chemical Society 2015, 137
(10)
, 3433-3445. https://doi.org/10.1021/ja512394y
- Frederik Bader, Jean Christophe Tremblay, Beate Paulus. A pair potential modeling study of F
3
−
in neon matrices. Physical Chemistry Chemical Physics 2021, 23
(2)
, 886-899. https://doi.org/10.1039/D0CP05031H
- Frederik Bader, Tilen Lindic, Beate Paulus. A Validation of Cluster Modeling in the Description of Matrix Isolation Spectroscopy. Journal of Computational Chemistry 2020, 41
(8)
, 751-758. https://doi.org/10.1002/jcc.26123
- Yuriko Ono, Kiyoshi Yagi, Toshiyuki Takayanagi, Tetsuya Taketsugu. Fundamental peak disappears upon binding of a noble gas: a case of the vibrational spectrum of PtCO in an argon matrix. Physical Chemistry Chemical Physics 2018, 20
(5)
, 3296-3302. https://doi.org/10.1039/C7CP06713E
- Cheng Zhu, Keisuke Niimi, Tetsuya Taketsugu, Masashi Tsuge, Akira Nakayama, Leonid Khriachtchev. HXeI and HXeH in Ar, Kr, and Xe matrices: Experiment and simulation. The Journal of Chemical Physics 2015, 142
(5)
https://doi.org/10.1063/1.4906875
- Keisuke Niimi, Tetsuya Taketsugu, Akira Nakayama. Matrix site effects on vibrational frequencies of HXeCCH, HXeBr, and HXeI: a hybrid quantum-classical simulation. Physical Chemistry Chemical Physics 2015, 17
(12)
, 7872-7880. https://doi.org/10.1039/C5CP00568J
- K. Mahjoubi, D. M. Benoit, N.-E. Jaidane, M. Mogren Al-Mogren, M. Hochlaf. Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices. Physical Chemistry Chemical Physics 2015, 17
(26)
, 17159-17168. https://doi.org/10.1039/C5CP01672J
- Knut Willmann, Thomas Vent-Schmidt, Markku Räsänen, Sebastian Riedel, Leonid Khriachtchev. Matrix-isolation and computational study of the HKrCCH⋯HCCH complex. RSC Advances 2015, 5
(45)
, 35783-35791. https://doi.org/10.1039/C5RA01880C
- Ying Gao, Heng‐Qing Wu, Rong‐Lin Zhong, Hong‐Liang Xu, Shi‐Ling Sun, Liang Zhao, Zhong‐Min Su. The effect of boron nitride nanotubes size on the
HArF
interaction by
NBO
and
AIM
analysis. International Journal of Quantum Chemistry 2014, 114
(24)
, 1692-1696. https://doi.org/10.1002/qua.24749
Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.
Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.
The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.