Jump to main content
Jump to site search

Issue 36, 2019
Previous Article Next Article

Theoretical calculation of a full-dimensional ab initio potential energy surface and prediction of infrared spectra for Xe–CS2

Author affiliations

Abstract

An effective four-dimensional (4D) ab initio potential energy surface (PES) for Xe–CS2 which explicitly involves the intramolecular Q1 symmetric stretching and Q3 antisymmetric stretching vibrational coordinates of CS2 is constructed. The computations are carried out employing single- and double-excitation coupled-cluster theory with a non-iterative perturbation treatment of triple excitations [CCSD(T)] method with a large basis set. Two vibrationally averaged potentials at the ground and ν1 + ν3 (ν1 = 1, ν3 = 1) excited states are obtained by integrating the 4D potentials over the Q1 and Q3 coordinates. The potentials have a T-shaped global minimum and two equivalent linear local minima. The radial discrete variable representation/angular finite basis representation and the Lanczos algorithm are employed to calculate the rovibrational energy levels for Xe–CS2. The infrared band origin shift associated with the fundamental band of CS2 is predicted, which is red-shifted by −1.996 cm−1 in the ν1 + ν3 region. In addition, we further predict the spectroscopic parameters for the ground and the ν1 + ν3 excited states of Xe–CS2. Compared with the previous Rg–CS2 (Rg = He, Ne, Ar, Kr) complexes, we found that the complexes of the rare gas atoms with CS2 display obvious regularities.

Graphical abstract: Theoretical calculation of a full-dimensional ab initio potential energy surface and prediction of infrared spectra for Xe–CS2

Back to tab navigation

Associated articles

Article information


Submitted
20 May 2019
Accepted
17 Jun 2019
First published
04 Jul 2019

This article is Open Access

RSC Adv., 2019,9, 20925-20930
Article type
Paper

Theoretical calculation of a full-dimensional ab initio potential energy surface and prediction of infrared spectra for Xe–CS2

M. Qin, X. Xiao and H. Zhu, RSC Adv., 2019, 9, 20925
DOI: 10.1039/C9RA03782A

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
  • For reproduction of material from PCCP:
    [Original citation] - Published by the PCCP Owner Societies.
  • For reproduction of material from PPS:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
  • For reproduction of material from all other RSC journals:
    [Original citation] - Published by The Royal Society of Chemistry.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.


Social activity

Search articles by author

Spotlight

Advertisements