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Citation: Liu You-Cheng, Jiang Gang, Zhu Zheng-He. Molecular Structure for NX(a 1Δ, X=F, Cl, Br) and ωe～Re Relation[J]. Acta Physico-Chimica Sinica, ;2003, 19(09): 858-863. doi: 10.3866/PKU.WHXB20030916 shu

Molecular Structure for NX(a 1Δ, X=F, Cl, Br) and ωe～Re Relation

1.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu　610065

Received Date: 10 February 2003
Available Online: 15 September 2003

For stable excited states of some diatomic molecules, ωe has been known but not Re. The present paper provides an empirical formula relating ωe and Re, ωe=C, which is different from that give in Ref.[9] where α has been considered as a constant 2. Spectrum data of nearly 60 molecules have been simulated using this ωe～Re relation, the results show that the model is universal and reliable in use. At the same time, the first-excited states a 1Δfor NX(X=F, Cl, Br) molecules using the CIS/6-311＋g(3df)、MCSCF/6-311＋g(3df) and B3LYP/6-311＋g(3df) have been calculated. The analytical potential energy function has been also derived using ab initio calculation and spectrum parameters of experiment.
- NX(X=F, Cl, Br) molecules;Potential energy function;ωe～Re relation
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