An accurate analytic potential function for ground-state N2 from a direct-potential-fit analysis of spectroscopic data

被引:188
作者
Le Roy, Robert J. [1 ]
Huang, Yiye [1 ]
Jary, Calvin [1 ]
机构
[1] Univ Waterloo, Dept Chem, Waterloo, ON N2L 3G1, Canada
基金
加拿大自然科学与工程研究理事会;
关键词
D O I
10.1063/1.2354502
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Two types of combined-isotopologue analysis have been performed on an extensive spectroscopic data set for ground-state N-2 involving levels up to v=19, which is bound by half the well depth. Both a conventional Dunham-type analysis and a direct-potential-fit (DPF) analysis represent the data within (on average) the estimated experimental uncertainties. However, the Dunham-type parameters do not yield realistic predictions outside the range of the data used in the analysis, while the potential function obtained from the DPF treatment yields quantum mechanical accuracy over the data region and realistic predictions of the energies and properties of unobserved higher vibrational levels. Our DPF analysis also introduces a compact new analytic potential function form which incorporates the two leading inverse-power terms in the long-range potential.
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页数:12
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