| ATOMIC AND MOLECULAR PHYSICS |
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The Analytical Potential Energy Function of NH Radical Molecule in External Electric Field |
| WU Dong-Lan1,2**, TAN Bin1, WAN Hui-Jun1, XIE An-Dong1, DING Da-Jun2** |
1College of Mathematics and Physics, Jinggangshan University, Ji'an 343009
2Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012
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| Cite this article: |
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WU Dong-Lan, TAN Bin, WAN Hui-Jun et al 2015 Chin. Phys. Lett. 32 073101 |
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Abstract The geometric structures of an NH radical in different external electric fields are optimized by using the density functional B3P86/cc-PV5Z method, and the bond lengths, dipole moments, vibration frequencies and IR spectrum are obtained. The potential energy curves are gained by the CCSD (T) method with the same basis set. These results indicate that the physical property parameters and potential energy curves may change with the external electric field, especially in the reverse direction electric field. The potential energy function of zero field is fitted by the Morse potential, and the fitting parameters are in good accordance with the experimental data. The potential energy functions of different external electric fields are fitted adopting the constructed potential model. The fitted critical dissociation electric parameters are shown to be consistent with the numerical calculation, and the relative errors are only 0.27% and 6.61%, hence the constructed model is reliable and accurate. The present results provide an important reference for further study of the molecular spectrum, dynamics and molecular cooling with Stark effect.
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Received: 26 January 2015
Published: 30 July 2015
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| PACS: |
31.15.E-
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31.50.Bc
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(Potential energy surfaces for ground electronic states)
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33.15.Fm
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(Bond strengths, dissociation energies)
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