物理化学学报 >> 1992, Vol. 8 >> Issue (05): 625-629.doi: 10.3866/PKU.WHXB19920510

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双原子分子振转激发态

方建云   

  1. 吉林大学理论化学研究所，长春 130023
  • 收稿日期:1991-03-26 修回日期:1991-12-24 发布日期:1992-10-15
  • 通讯作者: 方建云

Rovibrationally Excited States of Diatomic Molecules

Fang Jian-Yun   

  1. Institute of Theoretical Chemistry, Jilin University, Changchun 130023
  • Received:1991-03-26 Revised:1991-12-24 Published:1992-10-15
  • Contact: Fang Jian-Yun

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摘要： 发展了一种较简便的方法来计算双原子分子的振转激发态。原则上,该方法可以给出同数值积分方法一样精确的结果。作为例子, 给出了H_2的162个振转激发态的准确能级和波函数。

关键词: 振转态, 径向方程, 谐振子基, 最小平方拟合

Abstract: The present paper developes a simple method for calculating the rovibrationally excited states of diatomic molecules. In principle, the results can retain the same accuracy as conventional numerical integration. As an example, the energy levels and wave functions of H_2 for the first 162 rovibrational states are given by this method.

Key words: Rovibrational states, Radial equation, Harmonic oscillator basis, Least squares fit