Universal scaling features of spectroscopic constants for diatomic systems

被引:3
作者
Xie, Rui-Hua [1 ]
Heaven, Michael C.
机构
[1] Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
[2] Emory Univ, Dept Chem, Atlanta, GA 30322 USA
基金
美国国家科学基金会;
关键词
D O I
10.1063/1.2348872
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
The universal scaling features of spectroscopic constants for diatomic systems with s-, p-, and d-type valence-shell constituents were investigated. The focus was on the search for an approximate universal potential function for diatomic systems in the neighborhood of the minimum. It was found that the universal relations can be used to estimate the spectroscopic constants of diatomics. A well known Dunham-type potential function was used at the equilibrium internuclear distance. The study suggests a useful empirical approach to predict the spectroscopic constants of diatomic molecules. The newly found universal relations were useful for predicting molecular spectroscopic constants.
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页数:2
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