Title

Computational Study of the Rovibrational Spectrum of (CO2)2

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.

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

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2016 Elsevier, All rights reserved.


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