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本文借助孙卫国课题组建立的能精确计算双原子分子R线系发射谱线的物理公式，利用实验上获得的低振动态跃迁谱线数据研究了电极材料VN分子电子态f1Φ–a1Δ以及电子态d1∑+–X3Δ1等跃迁体系的（0，0）跃迁带的R线系发射谱线. 从理论上预言了实验上难以获得的该跃迁带R线系高振转激发态的跃迁结构，为急需VN分子内部结构的其他研究领域提供了重要的结构信息. 从这些公式出发，我们定义了表征实验测定谱线对新谱线的贡献度C（contribution）参数，进一步分析了高激发振转跃迁谱线的相互依赖关系，结果表明该物理公式不仅很好地复现了已知的实验数据，正确地预言了实验未能测定的高激发振转跃迁谱线，而且还能了解不同实验谱线对新谱线的贡献程度，基于这些贡献度，实验学家可以将有限的资源更好地进行分配，重点研究那些贡献度大的振转跃迁谱线.Vanadium nitride is an important metallurgical additive and a good electrode material. Studying its interior microstructure is necessary for fully understanding its intrinsic nature and for better applications. Two groups of known experimental transition data of low-lying rotational quantum states and the analytical formula derived by Sun group in their previous works are used in this work to predict the high-lying accurate R-branch emission spectra of the (0, 0) band in the f1Φ–a1Δ and d1∑+–X3Δ1 systems of the VN molecule. Theoretical results not only reproduce all known experimental spectral lines accurately, but also generate correct values of the unknown spectral lines up to J=80 that are not available experimentally. This study defines a contribution degree C to measure the contributions of known experimental spectral lines to the predicted line. The contribution degree C makes it easier for one to understand the relationships and influences among the transition lines (rotational states) of the given system.
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Keywords:
- diatomic molecule /
- emission spectral lines /
- contribution degree /
- VN
[1] Munoz Riofano R M, Casteletti L C, Nascente P A P 2006 Surf. Coat. Technol. 200 6101
[2] Li T, Qin Z X, Xu Z Y, Shen B, Zhang G Y 2011 Chin. Phys. B 20 046101
[3] Zhao B R, Chen L, Luo H L, Jack M D, Mullin D P 1984 Phys. Rev. B 29 6198
[4] Zhou X P,Chen H Y, Shu D, Chun H, Nan J M 2009 J. Phys. Chem. Solids. 70 495
[5] Zhou X P 2009 M. S. Dissertation (Guangzhou: South China Normal University)
[6] Ram R S, Bernath P F, Davis S P 2002 J. Mol. Spectrosc. 215 163
[7] Ram R S, Bernath P F, Davis S P 2001 J. Mol. Spectrosc. 210 110
[8] Peter S L, Dunn T M 1989 J. Chem. Phys. 90 5333
[9] Simard B, Masoni C, Hackett P A 1989 J. Mol. Spectrosc. 136 44
[10] Balfour W J, Merer A J, Niki H, Simard B, Hackett P A 1993 J. Chem. Phys. 99 3288
[11] Mattar S M, Doleman B J 1993 Chem. Phys. Lett. 216 369
[12] Harrison J F 1996 J. Phys. Chem. 100 3513
[13] Li H D, Sun W G, Fan Q C, Feng H 2011 Spectrochim. Acta A 83 136
[14] Sun W G, Fan Q C, Li H D, Feng H 2011 Spectrochim. Acta A 79 35
[15] Fan Q C, Wang Q, Sun W G, Li H D, Feng H 2012 Spectrochim. Acta A 87 199
[16] Fan Q C, Sun W G, Li H D, Feng H 2012 Chin. Phys. B 21 023301
[17] Fan Q C, Sun W G, Li H D, Feng H 2011 Acta Phys. Sin. 60 063301 (in Chinese) [樊群超, 孙卫国, 李会东, 冯颢 2011 60 063301]
[18] Wang Q, Fan Q C, Sun W G, Feng H 2012 Acta Phys. Sin. 61 043301 (in Chinese) [王琪, 樊群超, 孙卫国, 冯颢 2012 61 043301]
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[1] Munoz Riofano R M, Casteletti L C, Nascente P A P 2006 Surf. Coat. Technol. 200 6101
[2] Li T, Qin Z X, Xu Z Y, Shen B, Zhang G Y 2011 Chin. Phys. B 20 046101
[3] Zhao B R, Chen L, Luo H L, Jack M D, Mullin D P 1984 Phys. Rev. B 29 6198
[4] Zhou X P,Chen H Y, Shu D, Chun H, Nan J M 2009 J. Phys. Chem. Solids. 70 495
[5] Zhou X P 2009 M. S. Dissertation (Guangzhou: South China Normal University)
[6] Ram R S, Bernath P F, Davis S P 2002 J. Mol. Spectrosc. 215 163
[7] Ram R S, Bernath P F, Davis S P 2001 J. Mol. Spectrosc. 210 110
[8] Peter S L, Dunn T M 1989 J. Chem. Phys. 90 5333
[9] Simard B, Masoni C, Hackett P A 1989 J. Mol. Spectrosc. 136 44
[10] Balfour W J, Merer A J, Niki H, Simard B, Hackett P A 1993 J. Chem. Phys. 99 3288
[11] Mattar S M, Doleman B J 1993 Chem. Phys. Lett. 216 369
[12] Harrison J F 1996 J. Phys. Chem. 100 3513
[13] Li H D, Sun W G, Fan Q C, Feng H 2011 Spectrochim. Acta A 83 136
[14] Sun W G, Fan Q C, Li H D, Feng H 2011 Spectrochim. Acta A 79 35
[15] Fan Q C, Wang Q, Sun W G, Li H D, Feng H 2012 Spectrochim. Acta A 87 199
[16] Fan Q C, Sun W G, Li H D, Feng H 2012 Chin. Phys. B 21 023301
[17] Fan Q C, Sun W G, Li H D, Feng H 2011 Acta Phys. Sin. 60 063301 (in Chinese) [樊群超, 孙卫国, 李会东, 冯颢 2011 60 063301]
[18] Wang Q, Fan Q C, Sun W G, Feng H 2012 Acta Phys. Sin. 61 043301 (in Chinese) [王琪, 樊群超, 孙卫国, 冯颢 2012 61 043301]
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