Ab initio study of the Ar–CS₂(V¹B₂) intermolecular potential surface: effect of van der Waals interaction on the emission of CS₂ molecule

Abstract

In this work, the excited state intermolecular potential energy surface of the Ar–CS₂(V¹B₂) van der Waals complex was evaluated for the first time. The calculation of more than 4000 single-point interaction energies for the complex using an equation-of-motion coupled-cluster model with single and double substitutions level of theory with extended basis set involving bond functions has been performed. After fitting the interaction energies to analytical functions, the emission spectra of the Ar–CS₂(V¹B₂) complex related to the different stationary points on the potential energy surface were calculated. It was seen that the intensity and the position of the emission spectra are dependent on the orientation of the Ar atom around the bent excited CS₂ and the distance between two components. The information about the structural parameters of the complex related to the global minimum was obtained under the pseudodiatomic approximation with assistance of ab initio potential. The presented investigation could be useful for further theoretical and experimental studies of Ar–CS₂(V¹B₂) complex.

Keywords:

• Ar–CS₂(V¹B₂)
• EOM-CCSD
• potential energy surface
• emission spectrum
• excited state

Additional information

Funding

We would like to thank Isfahan University of Technology for its financial support.