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Molecular properties and potential energy function model of BH under external electric field

Molecular properties and potential energy function model of BH under external electric field
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摘要 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. 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.
作者 伍冬兰 谭彬 万慧军 张新琴 谢安东 Wu Dong-Lan, Tan Bin, Wan Hui-Jun, Zhang Xin-Qin, Xie An-Dong (College of Mathematics and Physics, Jinggangshan University, Ji'an 343009, China )
出处 《中国物理B:英文版》 SCIE EI CAS CSCD 2013年第12期194-198,共5页 Chinese Physics
基金 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).
关键词 电场作用 势能曲线 分子性质 函数模型 MORSE势 函数拟合 斯塔克效应 密度泛函 BH molecule potential function model external electric field
作者简介 Corresponding author. E-mail: wudonglanl216@sina.com
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