Highly accurate quantum chemical study of the OH radical
文献类型：期刊论文
| 作者 | Ma, HT; Bian, WS; Zheng, SJ; Meng, LP |
| 刊名 | acta chimica sinica
 |
| 出版日期 | 2005-02-28 |
| 卷号 | 63期号:4页码:263-268 |
| 关键词 | OH radical IC-MRCI spectroscopic parameter dissociation energy |
| 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). |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000227223500002 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139807]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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