| The molecular structure and analytical potential energy function of HCO （X^2A＇） |
| |
| 引用本文： | 伍冬兰,程新路,杨向东,谢安东,阮文,余晓光,万慧军.The molecular structure and analytical potential energy function of HCO （X^2A＇）[J].中国物理 B,2007,16(5):1290-1294. |
| |
| 作者姓名： | 伍冬兰 程新路 杨向东 谢安东 阮文 余晓光 万慧军 |
| |
| 作者单位： | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;College of Mathematic and Physical, Jinggangshan College,Ji'an 343009, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;College of Mathematic and Physical, Jinggangshan College,Ji'an 343009, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;College of Mathematic and Physical, Jinggangshan College,Ji'an 343009, China;College of Mathematic and Physical, Jinggangshan College,Ji'an 343009, China;College of Mathematic and Physical, Jinggangshan College,Ji'an 343009, China |
| |
| 基金项目： | Project supported by the National
Natural Science Foundation of China and CAEP (Grant No 10676025), by
the scientific project of Jiangxi education departments of China
(Grant Nos 2006261 and 2006236), and by the Research Funds of
College of Jinggangshan, |
| |
| 摘 要： | In this paper the equilibrium structure of HCO has been optimized by using density functional theory （DFT）/ B3P86 method and CC-PVTZ basis. It has a bent （Cs, X^2A＇） ground state structure with an angle of 124.4095 °. The vibronic frequencies and force constants have also been calculated. Based on the principles of atomic and molecular reaction statics, the possible electronic states and reasonable dissociation limits for the ground state of HCO molecule have been determined. The analytic potential energy function of HCO （X^2A＇） molecule has been derived by using the many-body expansion theory. The contour lines are constructed, which show the static properties of HCO （X^2A＇）, such as the equilibrium structure, the lowest energies, etc. The potential energy surface of HCO （X^2A＇） is reasonable and very satisfactory.
|
| 关 键 词： | 甲酸基 HCO 解析位能函数 分子结构 多体膨胀理论 |
| 收稿时间： | 2006-08-14 |
| 修稿时间： | 2006-08-142006-09-26 |
The molecular structure and analytical potential energy function of HCO (X2A') |
| |
| Wu Dong-Lan,Cheng Xin-Lu,Yang Xiang-Dong,Xie An-Dong,Ruan Wen,Yu Xiao-Guang and Wan Hui-Jun.The molecular structure and analytical potential energy function of HCO (X2A'')[J].Chinese Physics B,2007,16(5):1290-1294. |
| |
| Authors: | Wu Dong-Lan Cheng Xin-Lu Yang Xiang-Dong Xie An-Dong Ruan Wen Yu Xiao-Guang and Wan Hui-Jun |
| |
| Institution: | College of Mathematic and Physical, Jinggangshan College,Ji'an 343009, China; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;College of Mathematic and Physical, Jinggangshan College,Ji'an 343009, China |
| |
| Abstract: | In this paper the equilibrium structure of HCO has been optimized by
using density functional theory (DFT)/ B3P86 method and CC-PVTZ
basis. It has a bent (Cs, X2A') ground state structure
with an angle of 124.4095℃. The vibronic frequencies and
force constants have also been calculated. Based on the principles
of atomic and molecular reaction statics, the possible electronic
states and reasonable dissociation limits for the ground state of
HCO molecule have been determined. The analytic potential energy
function of HCO ( X2A') molecule has been derived by using the
many-body expansion theory. The contour lines are constructed, which
show the static properties of HCO ( X2A'), such as the equilibrium
structure, the lowest energies, etc. The potential energy surface of
HCO ( X2A') is reasonable and very satisfactory. |
| |
| Keywords: | HCO (formyl radical) analytical
potential energy function many-body expansion theory |
| 本文献已被 维普 等数据库收录！ |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
| 点击此处可从《中国物理 B》下载免费的PDF全文 |
|
