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Article
Computational Study of the Rovibrational Spectrum of (CO2)2
Journal of Molecular Spectroscopy
  • Xiao-Gang Wang
  • Tucker Carrington, Jr.
  • Richard Dawes, Missouri University of Science and Technology
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.
Publication Date
12-1-2016
Citation Information
Xiao-Gang Wang, Tucker Carrington and Richard Dawes. "Computational Study of the Rovibrational Spectrum of (CO2)2" Journal of Molecular Spectroscopy Vol. 330 (2016) p. 179 - 187
Available at: http://works.bepress.com/richard_dawes/108/