Toward the infrared spectroscopic observation of SiH+ 5: the silanium ion

Ching-Han Hu, Mingzuo Shen, Henry F. Schaefer

研究成果: Article

29 引文 斯高帕斯(Scopus)

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.

原文English
頁(從 - 到)543-550
頁數8
期刊Chemical Physics Letters
190
發行號6
DOIs
出版狀態Published - 1992 三月 20

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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