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Highly accurate quantum chemical study of the OH radical
Ma, HT; Bian, WS; Zheng, SJ; Meng, LP
关键词Oh Radical Ic-mrci Spectroscopic Parameter Dissociation Energy
刊名ACTA CHIMICA SINICA
2005-02-28
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
关键词[WOS]CONFIGURATION-INTERACTION CALCULATIONS ; POTENTIAL-ENERGY SURFACES ; DISSOCIATION-ENERGY ; HYDROXYL ; ENTHALPY ; STATES ; WATER ; BAND
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).
语种英语
WOS记录号WOS:000227223500002
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139807
专题中国科学院大连化学物理研究所
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
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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.
APA Ma, HT,Bian, WS,Zheng, SJ,&Meng, LP.(2005).Highly accurate quantum chemical study of the OH radical.ACTA CHIMICA SINICA,63(4),263-268.
MLA Ma, HT,et al."Highly accurate quantum chemical study of the OH radical".ACTA CHIMICA SINICA 63.4(2005):263-268.
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