TY - JOUR
T1 - Theoretical Calculations for Spectroscopic Constants and Anharmonic Force Field of ${\rm N}_2{\rm CO}$
AU - Qiushuang Xu, Meishan Wang, Yanliang Zhao, Yanli Liu, Xuejun Wang & Chuanlu Yang
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 - <p style="text-align: justify;">The anharmonic force fields and spectroscopic constants of electronic ground state ($\widetilde{X}^1$A&#39;) 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.</p>