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题名: Ab initio configuration-interaction study of the ground and low-lying electronic states of NiI
作者: Yang, CL;  Gao, F;  Zhang, XY;  Han, KL
通讯作者: 杨传路
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2005-11-22
DOI: 10.1063/1.2128673
卷: 123, 期:20, 页:204308-1-204308-6
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 2;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: For the first time, we have studied the potential-energy curves, spectroscopic terms, vibrational levels, and the spectroscopic constants of the ground and low-lying excited states of NiI by employing the complete active space self-consistent-field method with relativistic effective core potentials followed by multireference configuration-interaction calculations. We have identified six low-lying electronic states of NiI with doublet spin multiplicities, including three states of Delta symmetry and three states of Pi symmetry of the molecule within 15 000 cm(-1). The lowest (2)Delta state is identified as the ground state of NiI, and the lowest (2)Pi state is found at 2174.56 cm(-1) above it. These results fully support the previous conclusion of the observed spectra although our computational energy separation of the two states is obviously larger than that of the experimental values. The present calculations show that the low-lying excited states [13.9] (2)Pi and [14.6] (2)Delta are 3 (2)Pi and 3 (2)Delta electronic states of NiI, respectively. Our computed spectroscopic terms, vibrational levels, and spectroscopic constants for them are in good agreement with the experimental data available at present. In the present work we have not only suggested assignments for the observed states but also computed more electronic states that are yet to be observed experimentally. (c) 2005 American Institute of Physics.
关键词[WOS]: FOURIER-TRANSFORM SPECTROSCOPY ;  LASER-INDUCED FLUORESCENCE ;  TRANSITION-METAL OXIDES ;  IDENTIFICATION ;  SPECTRUM ;  CM(-1) ;  NICL ;  PSEUDOPOTENTIALS ;  REGION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000233661000026
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/93397
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Yantai Normal Univ, Dept Phys, Yantai 264025, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Yang, CL,Gao, F,Zhang, XY,et al. Ab initio configuration-interaction study of the ground and low-lying electronic states of NiI[J]. JOURNAL OF CHEMICAL PHYSICS,2005,123(20):204308-1-204308-6.
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