Potential Energy Surfaces of He-CS۲, Ne-CS۲ and Ar-CS۲ Dimers : Second Virial Coefficient and Vibrational Energy Levels

There are numerous experimental data on the relaxation of the CS۲ molecule by a variety of bath rare gases [۱,۲] which their interpretation needs to have an accurate potential energy surface for the interaction of CS۲ with the bath gas. The only report on the interaction of CS۲ with the rare gases is related to the work of Bruhel et al.[۳] In the present work, the potential energy surface (PES) of CS۲-Ar, CS۲-Ne and CS۲-He are calculated using ab initio method. The interaction second Virial coefficient (B۱۲) of the considered complexes are calculated using their calculated PES. In addition, the vibrational energy levels of the most stable configuration of each complex are also calculated.

کلیدواژه ها:

potential energy surface ، CCSD(T) ، SAPT ، second virial coefficient ، Vibrational levels.