Vibrationally Averaged Potential Energy Surfaces and Microwave Spectra for Isotopic Ne-CO₂ Complexes

Abstract:

Averaged potential energy surfaces for isotopic Ne–CO₂ complexes (²⁰Ne–¹⁸O ¹³C¹⁶O, ²⁰Ne–¹⁷O ¹²C¹⁶O and ²²Ne–¹⁷O ¹²C¹⁶O) are presented. According to the latest ab initio potential of ²⁰Ne–¹²C¹⁶O₂(R. Chen, H. Zhu, D. Q. Xie, J. Chem. Phys, 133, 2010, 104302,) which incorporates its dependence on the Q₃ normal mode for the antisymmetric stretching vibration of the CO₂ molecule, we obtain the averaged potentials for ²⁰Ne–¹⁸O ¹³C¹⁶O, ²⁰Ne–¹⁷O ¹²C¹⁶O and ²²Ne–¹⁷O ¹²C¹⁶O complexes by integrating the potential energy surface over Q₃ normal mode. Each averaged potential surfaces are found to have a T-shaped global minimum and two equivalent linear local minima. The radial DVR/angular FBR method and the Lanczos algorithm are applied to calculate the rovibrational energy levels. Comparison with the available experimental values showed an overall excellent agreement for all spectroscopic parameters and the microwave spectra.

• Periodical: Applied Mechanics and Materials (Volumes 670-671)
• Pages: 235-239
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.670-671.235
• Online since: October 2014
• Authors: Rong Chen*, Xiao Ling Luo
• Keywords: Average Potential Energy Surface, Isotopic, Microwave Spectra, Ne-CO₂, Rovibrational Energy Levels

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