Potential energy curves and spectroscopic properties of X2Σ+ and A2Π states of 13C14N

doi:10.1088/1674-1056/23/7/073401

›› 2014, Vol. 23 ›› Issue (7): 73401-073401.doi: 10.1088/1674-1056/23/7/073401

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Potential energy curves and spectroscopic properties of X²Σ⁺ and A²Π states of ¹³C¹⁴N

廖建文^a, 杨传路^b

a Yibin Vocational and Technical College, Yibin 644003, China;
b School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China

收稿日期:2013-09-26 修回日期:2013-12-16 出版日期:2014-07-15 发布日期:2014-07-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11174117 and 11374132) and the Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Province, China.

Potential energy curves and spectroscopic properties of X²Σ⁺ and A²Π states of ¹³C¹⁴N

Liao Jian-Wen (廖建文)^a, Yang Chuan-Lu (杨传路)^b

a Yibin Vocational and Technical College, Yibin 644003, China;
b School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China

Received:2013-09-26 Revised:2013-12-16 Online:2014-07-15 Published:2014-07-15
Contact: Yang Chuan-Lu E-mail:scuycl@gmail.com
About author:34.20.Cf; 31.50.Df; 33.20.-t
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11174117 and 11374132) and the Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Province, China.

摘要/Abstract

摘要： The potential energy curves (PECs) of X²Σ⁺ and A²Π states of the CN molecule have been calculated with the multi-reference configuration interaction method and the aug-cc-pwCV5Z basis set. Based on the PECs, all of the vibrational and rotational levels of the ¹³C¹⁴N molecule are obtained by solving the Schrödinger 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.

关键词: multi-reference configuration interaction method (MRCI), potential energy curves, analytical potential energy functions, spectroscopic parameters

Abstract: The potential energy curves (PECs) of X²Σ⁺ and A²Π states of the CN molecule have been calculated with the multi-reference configuration interaction method and the aug-cc-pwCV5Z basis set. Based on the PECs, all of the vibrational and rotational levels of the ¹³C¹⁴N molecule are obtained by solving the Schrödinger 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.

Key words: multi-reference configuration interaction method (MRCI), potential energy curves, analytical potential energy functions, spectroscopic parameters

中图分类号: (Interatomic potentials and forces)

34.20.Cf

31.50.Df (Potential energy surfaces for excited electronic states) 33.20.-t (Molecular spectra)

廖建文, 杨传路. Potential energy curves and spectroscopic properties of X²Σ⁺ and A²Π states of ¹³C¹⁴N[J]. , 2014, 23(7): 73401-073401.

Liao Jian-Wen (廖建文), Yang Chuan-Lu (杨传路). Potential energy curves and spectroscopic properties of X²Σ⁺ and A²Π states of ¹³C¹⁴N[J]. Chin. Phys. B, 2014, 23(7): 73401-073401.

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Potential energy curves and spectroscopic properties of X²Σ⁺ and A²Π states of ¹³C¹⁴N

Potential energy curves and spectroscopic properties of X²Σ⁺ and A²Π states of ¹³C¹⁴N

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