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题名: A theoretical investigation of the excited states of OCIO radical, cation, and anion using the CASSCF/CASPT2 method
作者: Wei, Zi-Zhang;  Li, Bu-Tong;  Zhang, Hong-Xing;  Sun, Chia-Chung;  Han, Ke-Li
关键词: excited states ;  Rydberg states ;  CASSCF ;  CASPT2
刊名: JOURNAL OF COMPUTATIONAL CHEMISTRY
发表日期: 2007-01-30
DOI: 10.1002/jcc.20538
卷: 28, 期:2, 页:467-477
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Using the complete active space self-consistent field method with a large atomic natural orbital basis set, 10, 13, and 9 electronic states of the OClO radical, OClO+ cation, and OClO- anion were calculated, respectively. Taking the further correlation effects into account, the second-order perturbation (CASPT2) calculations were carried out for the energetic calibration. The photoelectron spectroscopy of the OClO radical and OClO- anion were extensively studied in the both case of the adiabatic and vertical ionization energies. The calculated results presented the relatively complete assignment of the photoelectron bands of the experiments for OClO and its anion. Furthermore, the Rydberg states of the OClO radical were investigated by using multiconfigurational CASPT2 (MS-CASPT2) theory under the basis set of large atomic natural orbital functions augmented with an adapted 1s1p1d Rydberg functions that have specially been built for this study. Sixteen Rydberg states were obtained and the results were consistent with the experimental results. (C) 2006 Wiley Periodicals, Inc.
关键词[WOS]: MOLECULAR WAVE-FUNCTIONS ;  ANO BASIS-SETS ;  MULTIREFERENCE CONFIGURATION-INTERACTION ;  LYING ELECTRONIC STATES ;  CHLORINE DIOXIDE ;  PHOTOELECTRON-SPECTROSCOPY ;  MATRIX-ISOLATION ;  HALOGEN OXIDES ;  NEGATIVE-ION ;  ROW ATOMS
语种: 英语
WOS记录号: WOS:000243238700001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140604
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.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Wei, Zi-Zhang,Li, Bu-Tong,Zhang, Hong-Xing,et al. A theoretical investigation of the excited states of OCIO radical, cation, and anion using the CASSCF/CASPT2 method[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2007,28(2):467-477.
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