Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

Ab initio study on CH3C(O)OSSOC(O)CH3: configurations and energies

Wang Ke-Dong Zhu Chuan-Chuan Liu Yu-Fang Gu Jun

Ab initio study on CH3C(O)OSSOC(O)CH3: configurations and energies

Wang Ke-Dong, Zhu Chuan-Chuan, Liu Yu-Fang, Gu Jun
PDF
Get Citation
Metrics
  • Abstract views:  3200
  • PDF Downloads:  701
  • Cited By: 0
Publishing process
  • Received Date:  17 February 2011
  • Accepted Date:  22 March 2011
  • Published Online:  15 July 2011

Ab initio study on CH3C(O)OSSOC(O)CH3: configurations and energies

  • 1. (1)Department of Physics, Henan Normal University, Xinxiang 453007, China; (2)School of Continuing Education, Xinxiang Radio and Television University,Xinxiang 453003, China

Abstract: The five low-lying configurations of CH3C(O)OSSOC(O)CH3 are studied by ab initio calculations by B3LYP, MP3 and MP4 methods with Aug-cc-pVDZ basis set. Their rotational constants and dipole moments of these five configurations are determined. The vertical ionization energies of the configurations, calculated with electron propagator theory in the P3/6-311++G(2d,2p) approximation, are in agreement with the experimental data from photoelectron spectroscopy. The relative energies of the configurations and the comparison between the simulated and the experimental photoelectron spectra demonstrate that there are at least two configurations of CH3C(O)OSSOC(O)CH3 in the gas-phase experiments. The geometrical parameters of five lowest-lying configurations are optimized in the cationic state and compared with those of the neutral configuration. Remarkable structural relaxations after ionization are found, especially for the dihedral angles D(C2O4S5S10) and D(O4S5S10O9).

Reference (21)

Catalog

    /

    返回文章
    返回