title: Vibrational shifts of HXeCl in matrix environments.
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.
authors.affiliation: Graduate School of Chemical Sciences and Engineering, Hokkaido University , Sapporo 060-0810, Japan.
authors.forename: Keisuke
authors.initials: K
authors.lastname: Niimi
authors.forename: Akira
authors.initials: A
authors.lastname: Nakayama
authors.forename: Yuriko
authors.initials: Y
authors.lastname: Ono
authors.forename: Tetsuya
authors.initials: T
authors.lastname: Taketsugu