A new four-dimensional ab initio potential energy surface and predicted infrared spectra for the Ne–CS2 complex. (1st February 2017)

• Record Type: Journal Article
• Authors: Qin, Miao; Shang, Jing; Hong, Qi; Zhu, Hua
• Is Part Of: Molecular physics. Volume 115:Number 3(2017)
• Page Start: 379
• Page End: 385
• Publication Date: 2017-02-01
• Subjects: Ne–CS2 -- potential energy surface -- infrared spectra; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2016.1263764
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: A new four-dimensional (4D) ab initio potential energy surface (PES) for Ne–CS2 involving the Q 1 and Q 3 normal modes for the ν1 symmetric stretching vibration and ν3 antisymmetric stretching vibration of CS2 is presented. The PES is constructed at the coupled-cluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)]-F12 level with a large basis set including midpoint bond functions. Two vibrationally averaged potentials with CS2 at the vibrational ground and ν1 + ν3 excited states are generated from the 4D potential. Each potential contains a T-shaped global minimum and two equivalent linear local minima. The rovibrational energy levels and bound states are calculated employing radial discrete variable representation/angular finite basis representation and the Lanczos algorithm. In addition, the predicted band origin shift is 0.2514 cm −1 for Ne–CS2 . The spectroscopic parameters are also predicted. Abstract :