高等学校化学学报

高等学校化学学报 ›› 1989, Vol. 10 ›› Issue (9): 922.

• 研究论文 • 上一篇    下一篇

HeNa及HeNa+光谱的理论研究

陈德棉1, 黄明宝1, 辛厚文1, 高余铭2   

  1. 1. 中国科学技术大学近代化学系;
    2. 安徽光机所激光光谱学开放实验室
  • 收稿日期:1988-01-30 出版日期:1989-09-24 发布日期:1989-09-24
  • 通讯作者: 陈德棉

Theoretical Study on the Spectra of HeNa and HeNa+

Chen Demian1, Huang Mingbao1, Xin Houwen1, Gao Yuming2   

  1. 1. University of Science and Technology of China, Hefei;
    2. Anhui Institute of Optics and Fine Mechanics, Acaderma Sinica, Hefei
  • Received:1988-01-30 Online:1989-09-24 Published:1989-09-24

PDF (PC)

摘要： 利用从头算Molecule-UHF程序计算得到HeNa分子的基态2∑3s及激发态2∏3p和HeNa+的1∑2p、3∑3s及t∑3s态的势能曲线,并在此基础上利用自编的程序计算了态-态间光谱跃迁的Franck-Condon因子.结果说明HeNa分子的基态是不稳定的,激发态2∏3p有一个较浅的势阱,HeNa+的1∑2p有一个较浅的势阱,而3∑3s态及t∑3s态分别存在一个很深的势阱.

关键词: 势能曲线, Franck-Condon因子, 态-态跃迁

Abstract: In this article we calculate the curves of the ground state 2∑3s, the excited state 2Π3p of the molecule HeNa and the states of 1Π2p, 3∑3s and 1∑3s of the cation HeNa+ by using the db initio Molecule-UHFprogram.Furthermore, we calculate the Franck-Condon factors of the excitation from state to state by using the program made by us.The results show that the ground state of HeNa is unstable, the state 2Π3p has a shallow potential well as well as the state 1Π2p of HeNa+ and the states of 3∑3s and 1∑3s of the cation have very deep potential wells.

Key words: Potential energy, Franck-Condon factor, Transition from state to state

TrendMD: