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题名: Highly accurate quantum chemical study of the OH radical
作者: Ma, HT;  Bian, WS;  Zheng, SJ;  Meng, LP
关键词: OH radical ;  IC-MRCI ;  spectroscopic parameter ;  dissociation energy
刊名: ACTA CHIMICA SINICA
发表日期: 2005-02-28
卷: 63, 期:4, 页:263-268
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: Two potential energy curves for the ground electronic state X(2)Pi and the first excited electronic state A(2)Sigma(+) of OH radical have been calculated using the internally contracted multiconfiguration-reference configuration interaction (IC-MRCI) method including Davidson correction. And they were fitted to analytical potential energy functions using the Muffell-Sorbie potential function to deduce the spectroscopic parameters: equilibrium bond length R(e), rotation coupling constant omega(e), anharmonic constant omega(e)chi(e), equilibrium rotation constant B(e) and vibration-rotation coupling constant alpha(e). These constants and higher-order anharmonic constant omega(e)Y(e), were also calculated by POLFIT. Most of the values obtained are in excellent agreement with experimental results. The calculated dissociation energy D(0) for OH(X(2)Pi) is 35568.86 cm(-1), which is in excellent agreement with the recent experimental value (35565+/-30) cm(-1). The calculated dissociation energy D(0) for OH(A(2)Sigma(+)) is 18953.93 cm(-1). The calculated vertically excited energy from the ground state X(2)Pi (v = 0) to the first excited state A(2)Sigma(+) (v = 0) is 32496.42 cm(-1).
关键词[WOS]: CONFIGURATION-INTERACTION CALCULATIONS ;  POTENTIAL-ENERGY SURFACES ;  DISSOCIATION-ENERGY ;  HYDROXYL ;  ENTHALPY ;  STATES ;  WATER ;  BAND
语种: 英语
WOS记录号: WOS:000227223500002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139807
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.Hebei Normal Univ, Inst Computat Quantum Chem, Shijiazhuang 050091, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Ma, HT,Bian, WS,Zheng, SJ,et al. Highly accurate quantum chemical study of the OH radical[J]. ACTA CHIMICA SINICA,2005,63(4):263-268.
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