A CCSD-LRT study of the electronic states of InI

作者：Dai J; Lin MR^*; Yang XZ; Zhang BZ

来源：Acta Physico - Chimica Sinica, 2004, 20(8): 860-863.

• InI
• coupled-cluster single and double-linear response theory (CCSD-LRT)
• relativistic effective core potential (RECP)

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 ( T-e), the equilibrium bond distance ( R-e), and the vibrational constants ( omega(e) and omega(e)chi(e)), 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 (1) II state. The observed continuous absorption band system at about 31500 cm(-1) can be contributed to the transitions from these states and the (1) II state to the ground state.

• 出版日期2004-8
• 单位南开大学