Calculated Infrared Frequencies and Intensities of the HO2 Radical

Abstract

A systematic study of basis set and correlation effects on the harmonic frequencies and infrared intensities of the H02 radical has been conducted. Correlation consistent basis sets were employed at the SCF, MBPT(2) through MBPT(4), and CCSD levels of theory. The basis set effects yield the anticipated trends for the geometries and harmonic frequencies. The basis set effects yield the anticipated trends for the for H02. Even at the CCSD level with the largest basis set used (aug-cc-pVTZ), the intensities are 36.2 (I sub 1), 41.9 (I sub 2), and 32.2 km/mol (I sub 3), overestimating the experimental values by factors of 8.0,3.2, and 4.1, respectively. Comparison with previous work on H02 and a discussion of the predictive ability for these methods are made.

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Document Details

Document Type
Technical Report
Publication Date
Apr 28, 1992
Accession Number
ADA284518

Entities

People

  • Scott G. Wierschke
  • Vo G. Cheng
  • Walter J. Lauderdale

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  • Air Force Research Laboratory

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  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Agreements
  • Army Corps Of Engineers
  • Chemical Reactions
  • Chemistry
  • Density Functional Theory
  • Dipole Moments
  • Electrons
  • Frequency
  • Geometry
  • Ground State
  • Intensity
  • Molecules
  • Perturbation Theory
  • Physical Chemistry
  • Small Molecules
  • Wave Functions
  • Waves

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