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Accurate studies on dissociation energies of diatomic molecules

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Abstract

The molecular dissociation energies of some electronic states of hydride and N2 molecules were studied using a parameter-free analytical formula suggested in this study and the algebraic method (AM) proposed recently. The results show that the accurate AM dissociation energies D AMe agree excellently with experimental dissociation energies D expte , and that the dissociation energy of an electronic state such as the 23Δg state of 7Li2 whose experimental value is not available can be predicted using the new formula.

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References

  1. Herzeberg G. Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules. New York: D Van Nostrand, 1953

    Google Scholar 

  2. Cline R A, Miller J D, Heinzen D J. Study of Rb2 long-range states by high-resolution photoassociation spectroscopy. Phys Rev Lett, 1994, 73(5): 632–635

    Article  ADS  Google Scholar 

  3. Molenaar P A, Van Der Straten P. Long-range predissociation in two-color photoassociation of ultracold Na atoms. Phys Rev Lett, 1996, 77(8): 1460–1463

    Article  ADS  Google Scholar 

  4. Heather R W, Julienne P S. Theory of laser-induced associative ionization of ultracold Na. Phys Rev A, 1993, 47(3): 1887–1906

    Article  ADS  Google Scholar 

  5. Bagnato V, Marcassa L, Taso C, et al. Two-color spectroscopy of colliding ultracold atoms. Phys Rev Lett, 1993, 70(21): 3225–3228

    Article  ADS  Google Scholar 

  6. Julienne P S, Vigue J. Cold collisions of ground-and excited-state alkali-metal atoms. Phys Rev A, 1991, 44(7): 4464–4485

    Article  ADS  Google Scholar 

  7. Jones K M, Maleki S, Bize S, et al. Direct measurement of the ground-state dissociation energy of Na2. Phys Rev A, 1996, 54(2): R1006–R1009

    Article  ADS  Google Scholar 

  8. Bettendorff M, Peyerimhoff S D. Charification of the assignment of the electronic spectrum of hydrogen chloride based on initio CI calculations. Chem Phys, 1982, 66(3): 261–279

    Article  ADS  Google Scholar 

  9. Tao F M. A new approach to the efficient basis set for accurate molecular calculations: Applications to diatomic molecules. J Chem Phys, 1994, 100(5): 3645–3650

    Article  ADS  Google Scholar 

  10. Feller D, Sordo J A. Performance of CCSDT for diatomic dissociation energies. J Chem Phys, 2000, 113(2): 485–493

    Article  ADS  Google Scholar 

  11. Feller D. A comparison of techniques for predicting higher order correlation effects: Diatomic dissociation energies. J Chem Phys, 1999, 111(10): 4373–4382

    Article  ADS  Google Scholar 

  12. Coxon J A, Hajigeorgiou P G, Huber K P. Rotational analysis of the B 1Σ+→X 1Σ+ emission bands of D35Cl. J Mol Spec, 1988, 131(2): 288–300

    Article  ADS  Google Scholar 

  13. Coxon J A, Hajigeorgiou P G. The ultraviolet spectrum of DF: Rotational analysis of the B 1Σ+→X 1Σ+ emission band system. J Mol Spec, 1989, 133(1): 45–60

    Article  ADS  Google Scholar 

  14. Sun W G, Morrison M A, et al. Detailed theoretical and experimental analysis of low-energy electron-N2 scattering. Phys Rev A, 1995, 52(2): 1229–1255

    Article  ADS  Google Scholar 

  15. Ermler W C, Mclean A D. The effects of basis set quality and configuration mixing in ab initio calculations of the ionization potentials of the nitrogen molecule. J Chem Phys, 1980, 73(5): 2297–2303

    Article  ADS  Google Scholar 

  16. Almlof J, Deleeuw B J, Taylor P R, et al. The dissociation energy of N2. Int J Quantum Chem, 1989, 23: 345–354

    ADS  Google Scholar 

  17. Bauschlicher C W J, Partridge H. How large is the effect of Is correlation on the D e, θ e, and r e of N2? J Chem Phys, 1994, 100(6): 4329–4335

    Article  ADS  Google Scholar 

  18. LeRoy R J, Bernstein R B. Dissociation energy and long-range potential of diatomic molecules from vibrational spacings of higher levels. J Chem Phys, 1970, 52(8): 3869–3879

    Article  ADS  Google Scholar 

  19. Sun W, Hou S, Feng H, et al. Studies on the vibrational and rovibrational energies and vibrational force constants of diatomic molecular states using algebraic and vibrational methods. J Mol Spectrosc, 2002, 215(1): 93–105

    Article  ADS  Google Scholar 

  20. Sun W, Ren W, Hou S, et al. Studies on full vibrational spectra and dissociation energies of some diatomic molecular electronic states using algebraic approaches. Mol Phys, 2005, 103(17): 2335–2345

    Article  ADS  Google Scholar 

  21. LeRoy R J, Bernstein R B. Dissociation energy and long-range potentials of diatomic molecules from vibrational spacings: The Halogens. J Mol Spectrosc, 1971, 37(1): 109–130

    Article  ADS  Google Scholar 

  22. Ren W, Sun W, Hou S, et al. Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of N2 molecule. Sci China Ser G-Phys Mech Astron, 2005, 48(4): 385–398

    Article  ADS  Google Scholar 

  23. Lofthus A, Krupenie P H. The spectrum of molecular nitrogen. J Phys Chem Ref Data, 1977, 6(1): 113–289

    Article  ADS  Google Scholar 

  24. Coxon J A, Hajigeorgiou P G. Isotopic dependence of Born-Oppenheimer breakdown effects in diatomic hydrides: The B 1Σ+ and X 1Σ+ states HF and DF. J Mol Spectrosc, 1990, 142(2): 254–278

    Article  ADS  Google Scholar 

  25. Huber K P, Herzberg G. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules. New York: D Van Nostrand, 1979. 106–166

    Google Scholar 

  26. Edwards S, Roncin J Y, Launay F, et al. The electronic ground state of molecular nitrogen. J Mol Spectrosc, 1993, 162(1): 257–267

    Article  ADS  Google Scholar 

  27. Dai X, Clevenger J O, Liu Y, et al. The 23Δg state of 7Li2. J Mol Spectrosc, 2000, 200(1): 120–122

    Article  ADS  Google Scholar 

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Authors and Affiliations

  1. Institute of Physics, Sichuan University, Chengdu, 610065, China

    Sun WeiGuo, Fan QunChao & Ren WeiYi

  2. Institute of Theoretical Physics, Xihua Normal University, Nanchong, 637002, China

    Ren WeiYi

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  1. Sun WeiGuo
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  2. Fan QunChao
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  3. Ren WeiYi
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Correspondence to Sun WeiGuo.

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Supported by the National Natural Science Foundation of China (Grant No. 10474068) and the Science Foundation of Ministry of Education of China

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Sun, W., Fan, Q. & Ren, W. Accurate studies on dissociation energies of diatomic molecules. SCI CHINA SER G 50, 611–621 (2007). https://doi.org/10.1007/s11433-007-0065-3

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  • DOI: https://doi.org/10.1007/s11433-007-0065-3

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