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  Journal of Spectroscopy and Dynamics 2012, 2: 9
  Research Article
Ab initio study of spectroscopic constants and anharmonic force field of formamide (CHONH2)
  Yuting Sun, Meishan Wang, Chuanlu Yang, Yurong Guo  
School of Physics, Ludong University, Yantai, 264025, the People’s Republic of China
  The equilibrium structure, spectroscopy constants and anharmonic force field of formamide have been calculated at CCSD(T) and MBPT(2) levels of theory employing 6-31++G** and 6-311++G(2d,2p) basis sets. The computed equilibrium geometries, ground-state rotational constants, fundamental vibrational wave numbers and quartic centrifugal distortion constants are compared with the available experimental data or previous theoretical values. The equilibrium rotational constants, harmonic wave numbers, vibration-rotation interaction constants and anharmonic constants are predicted. The calculated results show that the CCSD(T) results are in excellent agreement with experiment and represent a substantial improvement over the results obtained from MBPT(2). Our predictions may provide useful data for the experiment studies of the corresponding spectroscopic property of formamide.
  Anharmonic force field; Spectroscopic constants; Equilibrium structure; Formamide  

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