2012•Jisuan wuliRequires access
High Precision Analytic Diatomic Molecular Potential Functions with Six Parameters
Yu Changfeng, Wang Zhiwei
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Abstract
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 N+2-B2+uetc.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.