POTENTIAL ENERGY SURFACE, MICROWAVE AND INFRARED SPECTRA OF THE Xe–CO2 COMPLEX FROM AB INITIO CALCULATIONS-Reference-Cited by-同舟云学术

POTENTIAL ENERGY SURFACE, MICROWAVE AND INFRARED SPECTRA OF THE Xe–CO2 COMPLEX FROM AB INITIO CALCULATIONS

Published:2012-06 Issue:03 Volume:11 Page:537-546
ISSN:0219-6336
Container-title:Journal of Theoretical and Computational Chemistry
language:en
Short-container-title:J. Theor. Comput. Chem.

Author:

CHEN MIN¹,ZHU HUA¹²

Affiliation:

1. School of Chemistry, Sichuan University, Chengdu 610064, P. R. China

2. State Key Laboratory of Biotherapy, Sichuan University, Chengdu 610064, P. R. China

Abstract

We present a new three-dimensional potential energy surface for Xe–CO2 including the Q3 normal mode for the υ3 antisymmetric stretching vibration of the CO2 molecule. Two vibrationally adiabatic potentials with CO2 in both the ground (υ3 = 0) and the first excited (υ3 = 1) states are generated by the integration of this potential over the Q3 coordinate. Each potential is found to have a T-shaped global minimum. The radial DVR/angular FBR method and the Lanczos algorithm are employed to calculate the rovibrational energy levels. The calculated band origin shifts, microwave and infrared spectra based on the two averaged potentials are in good agreement with the available experimental data.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0219633612500332

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