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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)
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2005-11-22
DOI10.1063/1.2128673
Volume123Issue:20Pages:204308-1-204308-6
Indexed BySCI
SubtypeArticle
Department11
Funding Project1101
Contribution Rank2;1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordFOURIER-TRANSFORM SPECTROSCOPY ; LASER-INDUCED FLUORESCENCE ; TRANSITION-METAL OXIDES ; IDENTIFICATION ; SPECTRUM ; CM(-1) ; NICL ; PSEUDOPOTENTIALS ; REGION
AbstractFor 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.
Language英语
URL查看原文
WOS IDWOS:000233661000026
Citation statistics
Cited Times:14[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/93397
Collection中国科学院大连化学物理研究所
Corresponding AuthorYang CL(杨传路)
Affiliation1.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
GB/T 7714
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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