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

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

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)543-550
Number of pages8
JournalChemical Physics Letters
Volume190
Issue number6
DOIs
Publication statusPublished - 1992 Mar 20

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Ions
Polarization
Infrared radiation
Vibrational spectra
Potential energy
ions
polarization
Derivatives
configuration interaction
excitation
self consistent fields
Geometry
energy
potential energy
dissociation
harmonics
geometry

All Science Journal Classification (ASJC) codes

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

Cite this

Hu, Ching-Han ; Shen, Mingzuo ; Schaefer, Henry F. / Toward the infrared spectroscopic observation of SiH+ 5 : the silanium ion. In: Chemical Physics Letters. 1992 ; Vol. 190, No. 6. pp. 543-550.
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Toward the infrared spectroscopic observation of SiH+ 5 : the silanium ion. / Hu, Ching-Han; Shen, Mingzuo; Schaefer, Henry F.

In: Chemical Physics Letters, Vol. 190, No. 6, 20.03.1992, p. 543-550.

Research output: Contribution to journalArticle

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