|
|
|
Molecular properties and potential energy function model of BH under external electric field |
| Wu Dong-Lan (伍冬兰), Tan Bin (谭彬), Wan Hui-Jun (万慧军), Zhang Xin-Qin (张新琴), Xie An-Dong (谢安东) |
| College of Mathematics and Physics, Jinggangshan University, Ji’an 343009, China |
|
|
|
|
Abstract Using the density functional B3P86/cc-PV5Z method, the geometric structure of BH molecule under different external electric fields is optimized, and the bond lengths, dipole moments, vibration frequencies, and other physical properties parameters are obtained. On the basis of setting appropriate parameters, scanning single point energies are obtained by the same method and the potential energy curves under different external fields are also obtained. These results show that the physical property parameters and potential energy curves may change with external electric field, especially in the case of reverse direction electric field. The potential energy function without external electric field is fitted by Morse potential, and the fitting parameters are obtained which are in good agreement with experimental values. In order to obtain the critical dissociation electric parameter, the dipole approximation is adopted to construct a potential model fitting the corresponding potential energy curve of the external electric field. It is found that the fitted critical dissociation electric parameter is consistent with numerical calculation, so that the constructed model is reliable and accurate. These results will provide important theoretical and experimental reference for further studying the molecular spectrum, dynamics, and molecular cooling with Stark effect.
|
Received: 15 March 2013
Revised: 07 May 2013
Accepted manuscript online:
|
|
PACS:
|
31.15.E-
|
|
| |
31.50.Bc
|
(Potential energy surfaces for ground electronic states)
|
| |
33.15.Fm
|
(Bond strengths, dissociation energies)
|
|
| Fund: Project supported by the National Natural Science Foundation of China (Grand Nos. 11147158 and 11264020), the Natural Science Foundation of Jiangxi Province, China (Grand No. 2010GQW0031), and the Scientific Research Program of the Education Bureau of Jiangxi Province, China (Grand No. GJJ12483). |
Corresponding Authors:
Wu Dong-Lan
E-mail: wudonglan1216@sina.com
|
Cite this article:
Wu Dong-Lan (伍冬兰), Tan Bin (谭彬), Wan Hui-Jun (万慧军), Zhang Xin-Qin (张新琴), Xie An-Dong (谢安东) Molecular properties and potential energy function model of BH under external electric field 2013 Chin. Phys. B 22 123101
|
| [1] |
Ishida M, Toyota K, Ehara K and Nakatsuji H 2001 Chem. Phys. Lett. 347 493
|
| [2] |
Xie A D, Shi D H, Zhu Z L and Zhu Z H 2005 Acta Phys. Chim. Sin. 21 658 (in Chinese)
|
| [3] |
Zhu Z L, Ma H and Sun J F 2006 J. Atom. Mol. Phys. 6 1092 (in Chinese)
|
| [4] |
Zhu Z L, Sun J F, Shi D H and Zhu Z H 2007 J. Mol. Struct. (Theochem) 802 7
|
| [5] |
Wang X Q, Yang C L, Su T and Wang M S 2009 Acta Phys. Sin. 58 6873 (in Chinese)
|
| [6] |
Zeng F J, Linghu R F and Yang M 2009 J. Kaili University 27 28
|
| [7] |
Xu G L, Liu X F, Xie H X, Zhan X Z and Liu Y F 2010 Chin. Phys. B 19 113201
|
| [8] |
Xu G L, Liu X F, Yuan W, Zhan X Z and Liu Y F 2012 Chin. Phys. B 21 053101
|
| [9] |
Huang D H, Wang F H, Wan M J and Jiang G 2013 Acta Phys. Sin. 62 013104 (in Chinese)
|
| [10] |
Xu M, Linghu R F, Li Y F, Yang X D and Wang X L 2012 Acta Phys. Sin. 61 093102 (in Chinese)
|
| [11] |
Zhu Z H 1996 Atomic and Molecular Reaction Statics (Beijing: Science Press) (in Chinese)
|
| [12] |
Zhu Z H and Yu H G 1997 Molecular Structure and Potential Energy Function (Beijing: Science Press) (in Chinese)
|
| [13] |
Xu G L, Zhu Z H, Ma M Z and Xie A D 2005 Acta Phys. Sin. 54 3087 (in Chinese)
|
| [14] |
Chaudhuri R K, Mudholkar A, Freed K F, Martin C H and Sun H 1997 J. Chem. Phys. 106 9252
|
| [15] |
Huber K P and Herzberg G 1978 Molecular Spectra and Molecular Structure IV: Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Company)
|
| [16] |
Ran M, Gao T, Huang P and Zhu Z H 2004 Chin. J. Chem. Phys. 14 28 (in Chinese)
|
| No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|
