<trans-title xml:lang="en">Determination of the symmetry of the highest occupied molecular orbitals of SF<sub>6</sub></trans-title>

Rui-Qi Wu; Ying-Chun Guo; Bing-Bing Wang

doi:10.7498/aps.68.20182231

Acta Physica Sinica, Volume. 68, Issue 8, 080201-1(2019)

Determination of the symmetry of the highest occupied molecular orbitals of SF₆

Rui-Qi Wu¹, Ying-Chun Guo^1、*, and Bing-Bing Wang²

Author Affiliations

¹School of Physics and Materials Science, East China Normal University, Shanghai 200241, China

²Laboratory of Optical Physics, Beijing National Laboratory of Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

show less

Abstract Get PDF(in Chinese)

Figures & Tables(5)

Fig. 1. Functions of , and : (a) in the yz plane for x = 0.8 a.u.; (b) in the xz plane for y = 0.8 a.u.; (c) in the xy plane for z = 0 a.u.; (d) in the xz plane for y = 0 a.u.; (e) in the yz plane for x = 0 a.u.; (f) the function obtained by acting on in the xz plane for y = 0 a.u.. , 和波函数截面图　(a) 在x = 0.8 a.u.处的yz截面图; (b) 在y = 0.8 a.u.处的xz截面图; (c) 在z = 0 a.u.处的xy截面图；(d) 在y = 0 a.u.处的xz截面图; (e) 在x = 0 a.u.处的yz截面图; (f) 作用在后取y = 0 a.u.处的xz截面图

Download full size

View in Article

Fig. 2. Symmetric axes of symmetric operators , , and on SF₆SF₆对称操作 , , 和的对称轴

Download full size

View in Article

Table 1. Molecular structure of SF₆
View table
View in Article
Table 1. Molecular structure of SF₆
k x_k/a.u. y_k/a.u. z_k/a.u.
S 1 0 0 0
F 2 2.923 0 0
F 3 –2.923 0 0
F 4 0 2.923 0
F 5 0 –2.923 0
F 6 0 0 2.923
F 7 0 0 –2.923

Table 2. Parameters of Gaussian functions of 6-311G* basis
View table
View in Article
Table 2. Parameters of Gaussian functions of 6-311G* basis
i 1 2 3 4 5 6
c_i 0.035461 0.237451 0.820458 1.0 1.0 1.0
α_i/a.u. 55.4441 12.6323 3.71756 1.16545 0.321892 1.75

Table 3. Part of character table of group 群的部分特征标表
View table
View in Article
Table 3. Part of character table of group 群的部分特征标表
$O_h$ E $8C_3$ $6C_2'$ $6C_4$ $3C_2$ P $6S_4$ $8S_6$ $3\sigma_h$ $6\sigma_d$
$T_{1g}$ 3 0 –1 1 –1 3 1 0 –1 –1
$T_{2g}$ 3 0 1 –1 –1 3 –1 0 –1 1

Tools

Get Citation

Copy Citation Text

Rui-Qi Wu, Ying-Chun Guo, Bing-Bing Wang. Determination of the symmetry of the highest occupied molecular orbitals of SF₆[J]. Acta Physica Sinica, 2019, 68(8): 080201-1

Download Citation

EndNote(RIS)BibTex Plain Text

Set citation alerts for article

Save article for my favorites