DICP OpenIR
Highly accurate quantum chemical study of the OH radical
Ma, HT; Bian, WS; Zheng, SJ; Meng, LP
KeywordOh Radical Ic-mrci Spectroscopic Parameter Dissociation Energy
Source PublicationACTA CHIMICA SINICA
2005-02-28
Volume63Issue:4Pages:263-268
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordCONFIGURATION-INTERACTION CALCULATIONS ; POTENTIAL-ENERGY SURFACES ; DISSOCIATION-ENERGY ; HYDROXYL ; ENTHALPY ; STATES ; WATER ; BAND
AbstractTwo 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).
Language英语
WOS IDWOS:000227223500002
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139807
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Ma, HT]'s Articles
[Bian, WS]'s Articles
[Zheng, SJ]'s Articles
Baidu academic
Similar articles in Baidu academic
[Ma, HT]'s Articles
[Bian, WS]'s Articles
[Zheng, SJ]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Ma, HT]'s Articles
[Bian, WS]'s Articles
[Zheng, SJ]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.