Theoretical Calculations for Spectroscopic Constants and Anharmonic Force Field of ${\rm N}_2{\rm CO}$
Year: 2018
Journal of Atomic and Molecular Sciences, Vol. 9 (2018), Iss. 2 : pp. 21–24
Abstract
The anharmonic force fields and spectroscopic constants of electronic ground state ($\widetilde{X}^1$A') of diazirinone $({\rm N}_2{\rm CO})$ has been investigated employing the DFT (B3LYP, B3PW91, and B3P86) and MP2 methods with the cc-pVnZ (n = D, T, Q) basis sets. The calculated equilibrium geometries, ground state rotational constants, fundamental vibrational frequencies, and equilibrium quartic centrifugal distortion constants of ${\rm N}_2{\rm CO}$ are in comparison with experimental or theoretical data. The B3LYP results well reproduce the equilibrium geometries and spectroscopic constants. The anharmonic constants, vibration–rotation interaction constants, equilibrium sextic centrifugal distortion constants, Coriolis coupling constants, cubic and quartic force constants of ${\rm N}_2{\rm CO}$ are theoretically predicted. The results show that DFT methods can afford more reliable theoretical values than MP2 method.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.081818.093018a
Journal of Atomic and Molecular Sciences, Vol. 9 (2018), Iss. 2 : pp. 21–24
Published online: 2018-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 4
Keywords: Spectroscopic constant anharmonic force field ab initio calculation diazirinone