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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