Spectroscopic and structural analysis of mixed carbon dioxide and fluorinated methane clusters

Abstract

The structures and infrared spectra of pure carbon dioxide clusters, (CO2)n (n=2–5), together with mixed clusters containing both carbon dioxide and fluoromethane analogues, CH4(CO2)n, CH3F(CO2)n, CH2F2(CO2)n, CHF3(CO2)n (n=1–5), have been studied using basin hopping combined with ab initio energies and gradients. Basin hopping searches in conjunction with density functional theory with empirical dispersion corrections and second order Møller–Plesset perturbation theory yield qualitatively similar minima for pure CO2. The structures and infrared spectra of the fluorinated methane containing clusters show a dominant factor is the attraction between the carbon atom of CO2 and the fluorine atoms.