Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (09): 858-863.doi: 10.3866/PKU.WHXB20030916

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

Liu You-Cheng;Jiang Gang;Zhu Zheng-He   

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
  • Received:2003-02-10 Revised:2003-06-06 Published:2003-09-15
  • Contact: Jiang Gang

Abstract: 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.

Key words: NX(X=F, Cl, Br) molecules, Potential energy function, ωe~Re relation