-
In this paper, the QCISD(T), CCSD(T), B3PW91 and B3LYP methods and the basis sets of aug-cc-pVTZ, 6-311G are used to calculate the structure of the ground state of free radical BeH molecule. The equilibrium distance and the energy of the molecule are optimized. The calculated results are compared with the experimental data, and the B3LYP method with the basis sets 6-311G is found to be able to provide the results that are the closest to the experimental values. So, in this paper the density function B3LYP method and the basis sets 6-311G are chosen and used to optimize the geometric structures of the ground state of free radical molecule of BeH in electric fields ranging from -0:02 to 0:02 a.u. The effects of external electric field on bond distance, system energy, charge distribution, energy levels, dipole moment, HOMO-LUMO gap, and infrared spectrum are studied．The results show that the molecular bond distance, the total atomic charge, the dipole moment, and the IR intensity decrease gradually with the increase of the external electric field along the molecular axis H→Be. At the same time, the total energy, the HOMO-LUMO gap, and the frequencies increase. The total energy increases sharply while the reverse electric field Be→H increases.
[1] Zhu Z H, Yu H G 1997 Molecular Structure and Molecular Potential Function (Beijing: Science Press) (in Chinese) [朱正和, 俞华根 1997 分子结构与分子势能函数 (北京: 科学出版社)]
[2] Zhu Z H 1996 Atomic and Molecular Reaction Statics (Beijing: Science Press) (in Chinese) [朱正和 1996 原子分子反应静力学 (北京: 科学出版社)]
[3] Yan Y Z, Hu L B 2010 Chin. Phys. B 19 047203
[4] Xu G L, Liu X F, Xie H X, Zhang X Z, Liu Y F 2010 Chin. Phys. B 19 113101
[5] Luo Y P, Tien L G, Tsai C H, Li M H, Li F Y 2011 Chin. Phys. B 20 017302
[6] Wu Y G, Li S X, Hao J X, Xu M, Sun G Y, Linghu R F 2015 Acta Phys. Sin. 64 153102 (in Chinese) [吴永刚, 李世雄, 郝进欣, 徐梅, 孙光宇, 令狐荣锋 2015 64 153102]
[7] Li S X, Wu Y G, Linghu R F, Sun G Y, Zhang Z P, Qin S J 2015 Acta Phys. Sin. 64 043101 (in Chinese) [李世雄, 吴永刚, 令狐荣锋, 孙光宇, 张正平, 秦水介 2015 64 043101]
[8] Xu H P, Yin Y H 2016 Journal of Atomic And Molecular Physics 33 2 (in Chinese) [徐红萍, 尹跃洪 2016 原子与分子 33 2]
[9] Shayesteh A, Tereszchuk K, Bernath P F 2003 J. Chem. Phys. 118 3622
[10] Bai G 2002 Laser and Development of Photoelectronis 39 26 (in Chinese) [白光 2002 激光与光电子学进展 39 26]
[11] Jiang W S, Wu K Y 2005 Sichuan Nom. Univ. (Natural Science) 28 469 (in Chinese) [江文世, 吴开映 2005 四川师范大学学报 28 469]
[12] Wu D L, Wu A J, Tan B, Wen Y F, Wan H J, Ｒuan W, Xie A D 2016 Journal of Atomic And Molecular Physics 33 27 (in Chinese) [伍冬兰, 吴爱金, 谭彬, 温玉峰, 万慧军, 阮文, 谢安东 2016 原子与分子 33 27]
[13] Xu M, Wang Y K, Linghu R F, Yang X D 2007 Acta Phys. Sin. 56 0769 (in Chinese) [徐梅, 汪荣凯, 令狐荣锋, 杨向东 2007 56 0769]
[14] Huber K P, Herzberg G 1979 Molecular Spectrum and Molecular Structure (IV) Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Company)
-
[1] Zhu Z H, Yu H G 1997 Molecular Structure and Molecular Potential Function (Beijing: Science Press) (in Chinese) [朱正和, 俞华根 1997 分子结构与分子势能函数 (北京: 科学出版社)]
[2] Zhu Z H 1996 Atomic and Molecular Reaction Statics (Beijing: Science Press) (in Chinese) [朱正和 1996 原子分子反应静力学 (北京: 科学出版社)]
[3] Yan Y Z, Hu L B 2010 Chin. Phys. B 19 047203
[4] Xu G L, Liu X F, Xie H X, Zhang X Z, Liu Y F 2010 Chin. Phys. B 19 113101
[5] Luo Y P, Tien L G, Tsai C H, Li M H, Li F Y 2011 Chin. Phys. B 20 017302
[6] Wu Y G, Li S X, Hao J X, Xu M, Sun G Y, Linghu R F 2015 Acta Phys. Sin. 64 153102 (in Chinese) [吴永刚, 李世雄, 郝进欣, 徐梅, 孙光宇, 令狐荣锋 2015 64 153102]
[7] Li S X, Wu Y G, Linghu R F, Sun G Y, Zhang Z P, Qin S J 2015 Acta Phys. Sin. 64 043101 (in Chinese) [李世雄, 吴永刚, 令狐荣锋, 孙光宇, 张正平, 秦水介 2015 64 043101]
[8] Xu H P, Yin Y H 2016 Journal of Atomic And Molecular Physics 33 2 (in Chinese) [徐红萍, 尹跃洪 2016 原子与分子 33 2]
[9] Shayesteh A, Tereszchuk K, Bernath P F 2003 J. Chem. Phys. 118 3622
[10] Bai G 2002 Laser and Development of Photoelectronis 39 26 (in Chinese) [白光 2002 激光与光电子学进展 39 26]
[11] Jiang W S, Wu K Y 2005 Sichuan Nom. Univ. (Natural Science) 28 469 (in Chinese) [江文世, 吴开映 2005 四川师范大学学报 28 469]
[12] Wu D L, Wu A J, Tan B, Wen Y F, Wan H J, Ｒuan W, Xie A D 2016 Journal of Atomic And Molecular Physics 33 27 (in Chinese) [伍冬兰, 吴爱金, 谭彬, 温玉峰, 万慧军, 阮文, 谢安东 2016 原子与分子 33 27]
[13] Xu M, Wang Y K, Linghu R F, Yang X D 2007 Acta Phys. Sin. 56 0769 (in Chinese) [徐梅, 汪荣凯, 令狐荣锋, 杨向东 2007 56 0769]
[14] Huber K P, Herzberg G 1979 Molecular Spectrum and Molecular Structure (IV) Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Company)
计量
- 文章访问数: 7049
- PDF下载量: 180
- 被引次数: 0
下载:
