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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CITATION STYLE
Heiberg, A., & Almlöf, J. (1982). Complete active space scf (cas scf) calculations on the equilibrium geometry and vibrational spectrum of the hno molecule in its lowest 1a’, 1a" and 3a" states. Chemical Physics Letters, 85(5–6), 542–548. https://doi.org/10.1016/0009-2614(82)80355-2
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