National Changhua University of Education Institutional Repository : Item 987654321/10029
English  |  正體中文  |  简体中文  |  全文笔数/总笔数 : 6489/11651
造访人次 : 29410022      在线人数 : 193
RC Version 3.2 © Powered By DSPACE, MIT. Enhanced by NTU Library IR team.
搜寻范围 进阶搜寻

jsp.display-item.identifier=請使用永久網址來引用或連結此文件: http://ir.ncue.edu.tw/ir/handle/987654321/10029

题名: Toward the Infrared Spectroscopic Observation of SiH5+: The Silanium Ion
作者: Hu, Ching-Han;Shen, M.;Schaefer, H. F.
贡献者: 化學系
日期: 1992-03
上传时间: 2012-05-03T06:15:31Z
出版者: Elsevier
摘要: Ab initio quantum mechanical methods, including the self-consistent field, single and double excitation configuration interaction, and single and double excitation coupled cluster, have been applied to six stationary points on the SiH+5 potential energy hypersurface. Equilibrium geometries were determined using analytic energy first derivative techniques. Relative energies of stationary points have been obtained. Harmonic vibrational frequencies of the global minimum were obtained at all levels of theory. Basis sets used include double-zeta plus polarization and triple-zeta plus double polarization. SiH+5 should be regarded as involving weakly bound H2 and SiH+3 subunits, with a dissociation energy of only about 10 kcal/mol. Pseudorotation was found to be unfavorable in the SiH+5 ion.
關聯: Chemical Physics Letters, 190(6): 543-550
显示于类别:[化學系] 期刊論文

文件中的档案:

档案 大小格式浏览次数
2020400410070.pdf7KbAdobe PDF519检视/开启


在NCUEIR中所有的数据项都受到原著作权保护.

 


DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library IR team Copyright ©   - 回馈