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Infrared spectra of nitrosyl cyanide and 8 isotopically substituted species. A general harmonic force field determined from experimental data and ab initio calculations

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Infrared gas phase spectra of ONCN, ONC15N, ON13CN, O15NCN, 18ONCN, O15NC15N, O15N13CN, 18ONC15N and 18ON13CN have been recorded. A general harmonic force field (with six constraints) has been derived based on the assigned fundamental vibration frequencies and checked by calculation of experimental values for centrifugal distortion constants, a Coriolis coupling constant and the inertial defect. The harmonic force field of a fully optimized structure of ONCN as found by the Pulay force method is reported and compared to the experimental force field. No essential disagreements were found.

OriginalsprogEngelsk
TidsskriftJournal of Molecular Structure: THEOCHEM
Vol/bind51
Udgave nummerC
Sider (fra-til)17-26
Antal sider10
ISSN0166-1280
DOI
StatusUdgivet - 1 jan. 1979

ID: 214011182