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

• Main Authors: Zang, Limin, Dai, Wei, Zheng, Limin, Duan, Chuanxi, Lu, Yunpeng, Yang, Minghui
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2014
• Subjects: DRNTU::Science::Chemistry::Physical chemistry
• Online Access: https://hdl.handle.net/10356/104011; http://hdl.handle.net/10220/19498
• Institution: Nanyang Technological University

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-p...