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期刊论文
An energy-consistent method for potential energy curves of diatomic molecules*
J. Phys. B: At. Mol. Opt. Phys. 32(1999)5109-5121.,-0001,():
A physically well behaved analytical potential of a diatomic system is constructed based on perturbation theory and a potential correction to the Murrell-Sorbie potential. Alternative formulae for rotational constants and ro-vibrational energies are suggested. An energy-consistent method is proposed for calculating accurate potential energy curves of diatomic states. Applications of this method to the electronic states X 1Σ+g, C 1Πu, a 3Σ+g, e 3Σ+u of H2, the ground state X 1Σ+g of N2, and the states X 3Σ−g, C 1Σ−u, B 3Σ−u of the O2 molecule show that the present potential agrees excellently with the known Ryderberg-Klein-Rees data or accurate configurationinteraction (CI) studies, and is better than other analytical and some CI potentials, particularly for molecular electronic excited states.
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