Theoretical prediction of the linear isomers for rare gas-carbon disulfide complexes: He-CS2, Ne-CS2, and Ar-CS2

Abstract

Theoretical studies of the potential energy surfaces (PESs) and bound states are performed for rare gas-carbon disulfide complexes, He-CS2, Ne-CS2, and Ar-CS2. Three two-dimensional intermolecular PESs are constructed from ab initio data points which are calculated at the CCSD(T) level with aug-cc-pVTZ basis set supplemented with bond functions. We find that the three PESs have very similar features and each PES can be characterized by a global T-shaped minimum, two equivalent local linear minima, and the saddle points between them. The T-shaped isomer is energetically more stable than the linear isomer for each complex. The linear isomers, which have not been observed in experiment so far, are predicted from our PESs and further identified by bound state calculations. Moreover, we assign several intermolecular vibrational states for both the T-shaped and linear isomers of the three complexes via the analysis of wavefunctions. The corresponding vibrational frequencies are calculated from the bound state energies for these assigned states. These frequencies could be helpful for further experimental studies, especially for the linear isomers. We also calculate the rovibrational transition frequencies for the three T-shaped isomers and the pure rotational transition frequencies for the linear isomers, respectively. The accuracy of the PESs is validated by the good agreement between theoretical and experimental results for the rovibrational transition frequencies and spectroscopic parameters.

A new ab initio potential energy surface and infrared spectra for the Ar–CS2 complex

“…24 However, only a few studies of the complex involving CS 2 have been appeared so far. [25][26][27][28][29][30] Among the Rg-CO 2 systems, the Ar-CO 2 complex was at first studied by the microwave spectroscopy. 1 Subsequently, further experimental studies of microwave and infrared spectra for Rg-CO 2 (Rg = He, Ne, Ar, Kr) were reported.…”

“…29,30 In experiment, Mivehvar et al 28 first reported the infrared spectra of Rg-CS 2 (Rg = He, Ne, Ar) in the region of the CS 2 v 3 fundamental band around 1535 cm −1 . In addition, the spectra of the He-CS 2 complex have been measured in the v 1 + v 3 region (2185 cm −1 ) using a tunable diode laser.…”

A new ab initio potential energy surface and infrared spectra for the Ne–CS2 complex

“…To date, the studies for the complexes involving CS 2 are limited both experimentally [29] and theoretically [30][31][32]. Mivehvar et al [29] first reported the infrared spectra of Rg-CS 2 (Rg = He, Ne, Ar) in the region of the CS 2 v 3 fundamental band around 1535 cm À1 .…”

“…In theoretical field, Farrokhpour and co-workers [30] first constructed the ab initio potential energy surface of the Rg-CS 2 complexes (Rg = He, Ne, Ar) using the CCSD(T) theory with aug-cc-pVDZ basis set plus bond functions (3s3p2d1f1g). Subsequently, Zang et al [31] reported the two-dimensional PESs for the three complexes which were calculated using aug-cc-pVTZ basis set at CCSD(T) level. In the above two theoretical studies, the band origin shifts and infrared spectra cannot be correctly reproduced because the CS 2 monomer was treated as a rigid rotor.…”

Potential generation and path‐integral Monte Carlo in study of microscopic superfluidity

“…when it is surrounded by bosons (the unspecified circles, e.g., 4 He atoms). SO 2 AH 2 , [40] CS 2 AHe, [41,42] CH 3 FAHe, [43] and H 2 AH 2 . [44,45] SAPT is also widely used to calculate potentials for He-and H 2 -contating complexes, such as, HeAHe, [46] CO 2 AHe, [47] COAH 2 , [48] C 2 H 2 AHe, [49] and N 2 OAHe.…”