Accession Number:

ADA278863

Title:

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

Descriptive Note:

Technical rept.

Corporate Author:

UTAH UNIV SALT LAKE CITY DEPT OF CHEMISTRY

Personal Author(s):

• Boldyrev, Alexander I.
• Simons, Jack

Report Date:

1994-04-22

Pagination or Media Count:

32.0

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

Descriptors:

• *MOLECULES
• *ENERGY
• *ELECTRONS
• *IONIZATION
• *ADIABATIC CONDITIONS
• *SILICON CARBIDES
• FREQUENCY
• OXIDES
• IONIZATION POTENTIALS
• ANIONS
• GROUND STATE
• GEOMETRY
• ELECTRONIC STATES
• CARBON
• HARMONICS
• CATIONS

Subject Categories:

• Inorganic Chemistry
• Physical Chemistry
• Atomic and Molecular Physics and Spectroscopy
• Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE