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.
Originalsprog | Engelsk |
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Tidsskrift | Journal of Molecular Structure: THEOCHEM |
Vol/bind | 51 |
Udgave nummer | C |
Sider (fra-til) | 17-26 |
Antal sider | 10 |
ISSN | 0166-1280 |
DOI | |
Status | Udgivet - 1 jan. 1979 |
ID: 214011182