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Ab initio configuration-interaction study of the ground and low-lying electronic states of NiI
Yang, CL; Gao, F; Zhang, XY; Han, KL; Yang CL(杨传路)
刊名JOURNAL OF CHEMICAL PHYSICS
2005-11-22
DOI10.1063/1.2128673
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
关键词[WOS]FOURIER-TRANSFORM SPECTROSCOPY ; LASER-INDUCED FLUORESCENCE ; TRANSITION-METAL OXIDES ; IDENTIFICATION ; SPECTRUM ; CM(-1) ; NICL ; PSEUDOPOTENTIALS ; REGION
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.
语种英语
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WOS记录号WOS:000233661000026
引用统计
被引频次:14[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/93397
专题中国科学院大连化学物理研究所
通讯作者Yang CL(杨传路)
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
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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.
APA Yang, CL,Gao, F,Zhang, XY,Han, KL,&杨传路.(2005).Ab initio configuration-interaction study of the ground and low-lying electronic states of NiI.JOURNAL OF CHEMICAL PHYSICS,123(20),204308-1-204308-6.
MLA Yang, CL,et al."Ab initio configuration-interaction study of the ground and low-lying electronic states of NiI".JOURNAL OF CHEMICAL PHYSICS 123.20(2005):204308-1-204308-6.
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