Computational Study of the Rovibrational Spectrum of (CO₂)₂

Author

Xiao-Gang Wang
Tucker Carrington Jr.
Richard Dawes, Missouri University of Science and TechnologyFollow

Abstract

An interpolating moving least squares method is used to fit ab initio points to obtain an intermolecular potential energy surface (PES) for (CO₂)₂. The surface is used in conjunction with the symmetry-adapted Lanczos algorithm to compute rovibrational transition frequencies. The PES has four equivalent minima separated by barriers high enough that tunneling splittings are very small. The lowest energy pathway connecting the minima is a disrotatory channel. The calculations enable us to assign a combination band observed by Dehghany et al.

Recommended Citation

X. Wang et al., "Computational Study of the Rovibrational Spectrum of (CO₂)₂," Journal of Molecular Spectroscopy, vol. 330, pp. 179 - 187, Elsevier, Dec 2016.

The definitive version is available at https://doi.org/10.1016/j.jms.2016.08.006

Department(s)

Chemistry

Research Center/Lab(s)

Center for High Performance Computing Research

Keywords and Phrases

Van der Waals; Rovibrational spectrscopy; Lanczos; Potential energy surface

International Standard Serial Number (ISSN)

0022-2852

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2016 Elsevier, All rights reserved.

Publication Date

01 Dec 2016