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Acta Phys. -Chim. Sin.  2004, Vol. 20 Issue (08): 860-863    DOI: 10.3866/PKU.WHXB20040815
A CCSD-LRT Study of the Electronic States of InI
Dai Jun;Lin Mei-Rong;Yang Xin-Zheng;Zhang Bao-Zheng
Institute of Modern Optics, Opto-edectronic Information Science and Technology Laboratory, EMC, Nankai University, Tianjin 300071
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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 wordsInI      Coupled-cluster single- and double-linear response theory (CCSD-LRT)      Relativistic effective core potential(RECP)     
Received: 10 December 2003      Published: 15 August 2004
Corresponding Authors: Lin Mei-Rong     E-mail:
Cite this article:

Dai Jun;Lin Mei-Rong;Yang Xin-Zheng;Zhang Bao-Zheng. A CCSD-LRT Study of the Electronic States of InI. Acta Phys. -Chim. Sin., 2004, 20(08): 860-863.

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