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High Precision Analytic Diatomic Molecular Potential Functions with Six Parameters
YU Changfeng, WANG Zhiwei
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2012, 29 (4):
566-574.
A method for constructing analytical diatomic molecular potential energy functions is proposed.The potential energy function is examined with 36 diatomic molecules or ions-homonuclear ground-state of neutral diatomic molecules Li2-X1∑g+,Na2-X1∑g+,heternuclear ground-state of charged diatomic molecular ion (BC)--X3∏,heternuclear excitation-state neutral diatomic molecules PbS-A1∑+,BaO-A1∑,heternuclear excitation-state of charged diatomic molecular ion (CS)+-A2∏,homonuclear excitation-state of neutral diatomic molecule K2-B1∏u,homonuclear excitation-state for charged diatomic molecule N2+-B2∑u+ etc.Vibrational energy levels of molecules calculated are consistent with RKR data (Rydberg-Klein-Rees) and experimental data in high-precision.It shows that the potential energy function is superior to Murrell-Sorbie potential in calculating vibrational energy levels of molecules.
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