Xiao-gang Wang, Tucker Carrington Jr., and Richard Dawes, Computational study of the rovibrational spectra of (CO2)2  J. Mol. Spec. 330, 179 (2016).

 

 

 

 

 

 

 

 

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. (2010).