Computational Study of the Rovibrational Spectrum of (CO2)2
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.
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 http://dx.doi.org/10.1016/j.jms.2016.08.006
Center for High Performance Computing Research
Keywords and Phrases
Van der Waals; Rovibrational spectrscopy; Lanczos; Potential energy surface
Article - Journal
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