Theoretical studies of the CO2–N2O van der Waals complex : Ab initio potential energy surface, intermolecular vibrations, and rotational transition frequencies

• Main Authors: Yang, Minghui, Zheng, Limin, Lee, Soo-Ying, Lu, Yunpeng
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2013
• Subjects: DRNTU::Science::Chemistry::Physical chemistry
• Online Access: https://hdl.handle.net/10356/95892; http://hdl.handle.net/10220/10015
• Institution: Nanyang Technological University

Theoretical studies of the potential energy surface and bound states were performed for the CO2–N2O van der Waals complex. A four-dimensional intermolecular potential energy surface (PES) was constructed from 11 466 ab initio data points which were calculated at the coupled-cluster single double (tr...