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- W2052054905 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”." @default.
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- W2052054905 date "1982-01-01" @default.
- W2052054905 modified "2023-10-15" @default.
- W2052054905 title "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" @default.
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- W2052054905 doi "https://doi.org/10.1016/0009-2614(82)80355-2" @default.
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