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  Journal of Spectroscopy and Dynamics 2014, 4: 12
  Research Article
 
Theoretical study of spectroscopic constants and anharmonic force field of HOBr
  Qiang Xu, Meishan Wang, Chunyan Xia, Chuanlu Yang  
     
School of Physics and Photoelectrical Engineering, Ludong University, Yantai 264025, China
   
  Abstract  
  The cubic and quartic anharmonic force field of HOBr are determined from ab initio calculations using density functional theory (DFT) and the second-order Møller-Plesset perturbation theory (MP2) with the correlation-consistent polarized valence n-zeta (n=3,4) basis sets. The computed equilibrium geometries, dipole moment, rotational constants, harmonic and anharmonic frequencies, vibration-rotation interaction constants, anharmonicity constants, centrifugal distortion constants, cubic and quartic force constants, Coriolis coupling constants are compared with the available experimental values. The B3PW91/cc-pVTZ shows excellent equilibrium geometries. For other spectroscopy constants, the MP2 exhibits a good consistency with experimental data.
     
  Keywords  
  Anharmonic force field; Spectroscopic constant; Equilibrium structure; Hypobromous acid; Ab initio calculation  
     
   
   
   
   
     

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