| Potential energy curves and spectroscopic properties of X2∑ and A2П states of 13C14N |
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| 作者姓名： | 廖建文 杨传路 |
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| 作者单位： | [1]Yibin Vocational and Technical College, Yibin 644003, China; [2]School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China |
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| 基金项目： | supported by the National Natural Science Foundation of China(Grant Nos.11174117 and 11374132);the Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Province,China |
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| 摘 要： | The potential energy curves(PECs) of X2+Σand A2Π states of the CN molecule have been calculated with the multireference configuration interaction method and the aug-cc-pwCV5Z basis set. Based on the PECs, all of the vibrational and rotational levels of the13C14N molecule are obtained by solving the Schro¨dinger equation of the molecular nuclear motion.The spectroscopic parameters are determined by fitting the Dunham coefficients with the levels. Both the levels and the spectroscopic parameters are in good qualitative agreement with the experimental data available. The analytical potential energy functions are also deduced from the calculated PECs. The present results can provide a helpful reference for future spectroscopy experiments or dynamical calculations of the molecule.
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| 关 键 词： | multi-reference configuration interaction method(MRCI) potential energy curves analytical potential energy functions spectroscopic parameters |
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