物理化学学报 >> 2004, Vol. 20 >> Issue (08): 860-863.doi: 10.3866/PKU.WHXB20040815

研究论文 上一篇    下一篇

InI分子电子态的CCSD-LRT方法研究

戴君;林美荣;杨新征;张包铮   

  1. 南开大学现代光学研究所,教育部光电信息科学与技术重点实验室,天津 300071
  • 收稿日期:2003-12-10 修回日期:2004-04-09 发布日期:2004-08-15
  • 通讯作者: 林美荣 E-mail:linzh@nankai.edu.cn

A CCSD-LRT Study of the Electronic States of InI

Dai Jun;Lin Mei-Rong;Yang Xin-Zheng;Zhang Bao-Zheng   

  1. Institute of Modern Optics, Opto-edectronic Information Science and Technology Laboratory, EMC, Nankai University, Tianjin 300071
  • Received:2003-12-10 Revised:2004-04-09 Published:2004-08-15
  • Contact: Lin Mei-Rong E-mail:linzh@nankai.edu.cn

摘要: 使用单双激发耦合簇线性响应理论(CCSD-LRT),和相对论有效核势(RECP)基组对InI分子Λ-S电子态进行了研究.计算得到了12个价态和4个Rydberg态的势能曲线(PEC),以及包括垂直激发能Te、平衡键长Re以及振动频率ωe和ωeχe在内的光谱常数,与实验数据相当符合.另外,计算得出在1Π态之上33 000 cm-1附近有一些密集的浅势阱电子态,将实验上观测到位于31 500 cm-1附近的连续谱带归属为包括1Π态在内的这些电子态到基态的跃迁.

关键词: InI, 单双激发耦合簇线性响应理论(CCSD-LRT), 相对论有效核势(RECP)

Abstract: The electronic states of InI molecule are computed using the coupled-cluster single- and double-linear response theory (CCSD-LRT) based on the relativistic effective core potential basis sets. The spectroscopic constants of the 12 valence states and 4 bound Rydberg states, including the excitation energy (Te), the equilibrium bond distance (Re), and the vibrational constants (ωe and ωeχe), are obtained. Meanwhile, we obtain potential energy curves (PECs) of the electronic states. The results match well with the experimental data. There are some states with shallow potential wells at about 33 000 cm-1 above the 1Π state. The observed continuous absorption band system at about 31 500 cm-1 can be contributed to the transitions from these states and the 1Π state to the ground state.

Key words: InI, Coupled-cluster single- and double-linear response theory (CCSD-LRT), Relativistic effective core potential(RECP)