The Ground-State Potential Energy Surface of F-Li2 Polymer-Reference-Cited by-同舟云学术

The Ground-State Potential Energy Surface of F-Li2 Polymer

Published:2022 Issue: Volume: Page:1108-1113
ISSN:1876-1100
Container-title:Proceeding of 2021 International Conference on Wireless Communications, Networking and Applications
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Author:

Wang Yue,Li Qingling,Liu Guoqing,Gong Wenhao,Yu Shijun,Liu Yu,Dong Xiaozhou,Chen Shiwen,Zhang Chengwen

Abstract

AbstractThe first three-dimensional potential energy surface (PES) for the ground-state of F-Li2 polymer by CCSD(T) method were present. Two Jacobi coordinates, R and θ and the frozen molecular equilibrium geometries were used. We mixed basis sets aug-cc-pCVQZ for the Li atom and aug-cc-pCVDZ for the F atom, with an additional (3s3p2d) set of midbond functions. The total of about 365 points were generated for the PES. Our ab initio calculations were consistent with the experimental data very well.

Publisher

Springer Nature Singapore

Link

https://link.springer.com/content/pdf/10.1007/978-981-19-2456-9_111

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