Vertical and Adiabatical Ionization Energies and Electron Affinities of New SinC and SinO (n=1-3) Molecules

Abstract

Vertical and adiabatic ionization potentials as well as electron affinities have been calculated for SiC, Si2C, Si3C, SiO, Si2O and Si3O using five different sophisticated ab initio methods with large basis sets. The geometry and harmonic frequencies have been calculated at the second-order Moller-Plesset level. Results of the calculations using all five methods are in a good agreement among themselves (+/-0.3 eV). The calculated vertical first IPs of SiC, Si2C, Si3C and SiO molecules agree within 0.2 eV with experimental appearance potentials for these species

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Document Details

Document Type
Technical Report
Publication Date
Apr 22, 1994
Accession Number
ADA278863

Entities

People

  • Alexander I. Boldyrev
  • Jack Simons

Organizations

  • University of Utah

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  • Advanced Electronics
  • Energy and Power Technologies
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DTIC Thesaurus Topics

  • Agreements
  • Chemistry
  • Electronic States
  • Experimental Data
  • First Principles Calculations
  • Frequency
  • Geometry
  • Ground State
  • Ionization
  • Ionization Potentials
  • Military Research
  • Photoelectron Spectra
  • Physical Chemistry
  • Silicon Carbide
  • Spectra
  • United States
  • Vibrational Spectra

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  • Microelectronics