Computational Study of the Rovibrational Spectrum of (CO2)2Journal of Molecular Spectroscopy
AbstractAn 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.
Research Center/Lab(s)Center for High Performance Computing Research
Keywords and Phrases
- Van der Waals,
- Rovibrational spectrscopy,
- Potential energy surface
Document TypeArticle - Journal
Rights© 2016 Elsevier, All rights reserved.
Citation InformationXiao-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/