Study on the Physical and Dissociation Properties of Disulfur Dichloride under Electric Fields

【Author】

QU Ying-Fei;LIU Yu-Zhu;YIN Wen-Yi;ZHANG Qi-Hang;ABULIMITI Bumaliya;Nanjing University of Information Science & Technology;Jiangsu Collaborative Innovation Center on Atmospheric Environment and Equipment Technology;College of Physics and Electronic Engineering, Xinjiang Normal University;

【Institution】

Nanjing University of Information Science & Technology;Jiangsu Collaborative Innovation Center on Atmospheric Environment and Equipment Technology;College of Physics and Electronic Engineering, Xinjiang Normal University;

【Abstract】

Disulfur dichloride is a hazardous substance, which is irritating to the eyes. It is significant to study the physical and dissociation properties under external electric fields. The bond length, energy, dipole moment, orbital energy level distribution, infrared spectra and dissociation properties of disulfur dichloride molecule under different external fields are obtained by using the density functional theory at the B3LYP/6-311++G(d, p) basis set level. In addition, ultraviolet-visible absorption spectra of the molecule in different electric fields are studied with configuration interaction-single excitation(CIS)/6-311++G(d, p) method. According to the results, it has been found that as the electric field exerted along the positive direction of the z-axis increases, the two sulfur-chlorine(S-Cl) bond lengths become longer and tend to break, while the sulfur-sulfur(S-S) bond length becomes shorter and the energy gap decreases. The infrared spectrum and ultraviolet-visible absorption spectra both exhibit red shift under electric field. Moreover, by scanning the potential energy surface of disulfur dichloride about S-Cl bond, the dissociation barrier decreases with the increase of positive electric field. When the external electric field arrives at 0.040 atomic units, the barrier disappears, meaning the dissociation of disulfur dichloride. The present results offer an important reference to further study of disulfur dichloride.

【Keywords】

disulfur dichloride;;density functional theory;;external electric field;;spectra;;dissociation

References

To explore the background and basis of the node document

Springer Journals Database

Total: 10 articles

  • [1] Ma Meizhong a, Xu Guoliang a, Xie Andong a, Chen Xiaojun b, Zhang Yongbin a, Zhu Zhenghe a** (a. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065; b. Academy of Engineering Physics of China, Mianyang 621900), The Molecular Structure and Excited States for Dimethyl Siloxane under the Strong Electric Field, Chinese Journal of Chemical Physics,
  • [2] Xu Guo-Liang Lü Wen-Jing Liu Yu-Fang Zhu Zun-Lüe Zhang Xian-Zhou Sun Jin-Feng(College of Physics & Information Engineering,Henan Normal University,Xinxiang 453007,China), Effect of external electric field on the optical excitation of silicon dioxide, Acta Physica Sinica,
  • [3] S. Ram, Infrared spectral study of molecular vibrations in amorphous, nanocrystalline and AlO(OH)<ce:hsp sp="0.12"/>·<ce:hsp sp="0.12"/> α H 2 O bulk crystals, Infrared Physics and Technology,
  • [4] Juzo Nakayama;;Kenta Takahashi;;Toshiaki Watanabe;;Yoshiaki Sugihara;;Akihiko Ishii, Reactions of acetylenes, possessing bulky alkyl substituents, with S 2 Cl 2 . Unexpected formation of α-oxothioketones, thiirene 1-oxides, and 1,2-dithietes, Tetrahedron Letters,

More>>

Similar documents

Documents that have the similar content to the node document

Springer Journals Database

Total: 73 articles

  • [1] CH_4 dissociation on Co(0001): A density functional theory study, Journal of Natural Gas Chemistry, 2012 (01)
  • [2] Ionization and dissociation of CH_2I_2 and CH_2ICl in femtosecond intense field, Chinese Science Bulletin, 2004 (24)
  • [3] Three competitive dissociation pathways of glyoxalate, Chinese Chemical Letters, 2008 (12)
  • [4] Research on C—C Bond Length Distribution in Hydrocarbon Molecules, China Petroleum Processing and Petrochemical Technology, 2010 (03)

More>>