Volume 9, Issue 2
Theoretical Calculations for Spectroscopic Constants and Anharmonic Force Field of ${\rm N}_2{\rm CO}$

Qiushuang Xu, Meishan Wang, Yanliang Zhao, Yanli Liu, Xuejun Wang & Chuanlu Yang

J. At. Mol. Sci., 9 (2018), pp. 21-24.

Published online: 2019-01

Export citation
  • 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.

  • AMS Subject Headings

  • Copyright

COPYRIGHT: © Global Science Press

  • Email address
  • BibTex
  • RIS
  • TXT
@Article{JAMS-9-21, author = {}, title = {Theoretical Calculations for Spectroscopic Constants and Anharmonic Force Field of ${\rm N}_2{\rm CO}$}, journal = {Journal of Atomic and Molecular Sciences}, year = {2019}, volume = {9}, number = {2}, pages = {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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.081818.093018a}, url = {http://global-sci.org/intro/article_detail/jams/12995.html} }
TY - JOUR T1 - Theoretical Calculations for Spectroscopic Constants and Anharmonic Force Field of ${\rm N}_2{\rm CO}$ JO - Journal of Atomic and Molecular Sciences VL - 2 SP - 21 EP - 24 PY - 2019 DA - 2019/01 SN - 9 DO - http://doi.org/10.4208/jams.081818.093018a UR - https://global-sci.org/intro/article_detail/jams/12995.html KW - Spectroscopic constant, anharmonic force field, ab initio calculation, diazirinone AB -

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.

Qiushuang Xu, Meishan Wang, Yanliang Zhao, Yanli Liu, Xuejun Wang & Chuanlu Yang. (1970). Theoretical Calculations for Spectroscopic Constants and Anharmonic Force Field of ${\rm N}_2{\rm CO}$. Journal of Atomic and Molecular Sciences. 9 (2). 21-24. doi:10.4208/jams.081818.093018a
Copy to clipboard
The citation has been copied to your clipboard