Potential energy surface and large amplitude motions of the water-carbon dioxide complex

Abstract

The results of ab initio investigations of the equilibrium structure and the potential energy surface of water-carbon dioxide are presented. It has been found that the complex has two equivalent, slightly nonplanar equilibrium configurations. A hydrogen-bonded structure has not been found. Large amplitude van der Waals motions of the complex have been studied and the vibrational and rotational energy levels have been calculated. The results show that the complex behaves like a quasiplanar molecule, in agreement with the interpretation of experimental data. © 1993 American Institute of Physics.