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Vibrational frequencies and assignments for some isotopomers of urcail using a scaled ab initio force field

1988; Wiley; Volume: 33; Issue: 1 Linguagem: Inglês

10.1002/qua.560330102

1097-461X

Pál Császár, L Harsányi, James E. Boggs,

Solid-state spectroscopy and crystallography

Abstract Vibrational frequencies and IR band intensities for 18 isotopomers of uracil, including deuterated 15 N and 18 O species, have been calculated using the scaled ab initio force field of Ref. 1. The results obtained are compared with available experimental data, and a number of refinements in former assignments are proposed. The good agreement between the calculated and experimental frequencies confirms the reliability of the scaled quantum mechanical‐force field.