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

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

Proceeding of 2021 International Conference on Wireless Communications, Networking and Applications Lecture Notes in Electrical Engineering（2022）

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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.

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