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Journal of Spectroscopy and Dynamics 2014, 4: 12
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Research Article
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Theoretical study of spectroscopic constants and anharmonic force field of HOBr
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Qiang Xu, Meishan Wang, Chunyan Xia, Chuanlu Yang
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School of Physics and Photoelectrical Engineering, Ludong University, Yantai 264025, China
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Abstract |
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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.
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Keywords |
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Anharmonic force field; Spectroscopic constant; Equilibrium structure; Hypobromous acid; Ab initio calculation
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