Complete active space scf (cas scf) calculations on the equilibrium geometry and vibrational spectrum of the hno molecule in its lowest1a',1a" and3a" states

  • Heiberg A
  • Almlöf J
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Abstract

Geometries and vibrational spectra for HNO in us lowest electionic states have been calculated by the CAS SCF method. With a full valence activc space. CAS SCF calculations alone do not agree with experiment, whereas a subsequent Cl treatment improves the results. Estimates for the structure (roNH,roNO, θoHNO) are (1.059 A, 1.218 A, 107.4°), (1.037 A, 1.253 A, 113.3°). (1.029 A, 1.235 A, 117.9°) for1A",1A and 3A". © 1982.

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Authors

  • A. Heiberg

  • J. Almlöf

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