Accurate analytic potential energy function and spectroscopic study for G1Πg state of dimer7Li2

Communications in Theoretical Physics

Volumn 47, Issue 6, 2007, Pages 1114-1120

  Shi, De Heng ^a,b   Ma, Heng ^b   Sun, Jin Feng ^b   Zhu, Zun Lue ^b  

^a XINYANG NORMAL UNIVERSITY   (China)

^b HENAN NORMAL UNIVERSITY   (China)

Author keywords

Ab initio calculations; Dissociation energy; Li2; Vibrational frequency

Indexed keywords

EID: 34250727126     PISSN: 02536102     EISSN: None     Source Type: Journal    
DOI: 10.1088/0253-6102/47/6/029     Document Type: Article

References (27)

1. K.T. Tang, J.P. Toennies, and W. Meyer, J. Chem. Phys. 95 (1991) 1144.
2. A. Aguado and M. Paniagua, J. Chem. Phys. 96 (1992) 1265.
3. M.D. Halls, H.B. Schlegel, M.J. DeWitt, and G.W.F. Drake, Chem. Phys. Lett. 339 (2001) 427.
4. C. Linton, F. Martin, A.J. Ross, et al., J. Mol. Spectrosc. 196 (1999) 20.
5. A.M. Maniero and P.H. Acioli, Int. J. Quant. Chem. 103 (2005) 711.
6. W.T. Zemke and W.C. Stwalley, J. Chem. Phys. 111 (1999) 4962.
7. L. Li, G. Lazarov, and A.M. Lyyra, J. Mol. Spectrosc. 191 (1998) 387.
8. A.A. Zavitsas, J. Mol. Spectrosc. 221 (2003) 67.
9. Y. Huang and R.J. LeRoy, J. Chem. Phys. 119 (2003) 7398.
10. K. Urbanski, S. Antonova, A. Yiannopoulou, et al., J. Chem. Phys. 104 (1996) 2813.
11. D. Danovich, W. Wu, and S. Shaik, J. Am. Chem. Soc. 121 (1999) 3165.
12. N. Bouloufa, P. Cacciani, R. Vetter, and A. Yiannopoulou, J. Chem. Phys. 114 (2001) 8445.
13. X. Xie and R.W. Field, J. Chem. Phys. 83 (1985) 6193.
14. D.D. Konowalow and J.L. Fish, Chem. Phys. 84 (1984) 463.
15. R. Poteau and F. Spiegelmann, J. Mol. Spectrosc. 171 (1995) 299.
16. R.A. Bernheim, L.P. Gold, P.B. Kelly, T. Tipton, and D.K. Veirs, J. Chem. Phys. 74 (1981) 749.
17. D.D. Konowalow and M.L. Olson, J. Chem. Phys. 71 (1979) 450.
18. H. Nakatsuji, M. Hada, M. Ehara, et al., SAC/SAC-CI Program Combined with Gaussian for Calculating Ground, Excited, Ionized, and Electron-Attached States and Singlet, Doublet, Triplet, Quartet, Quintet, Sextet, and Septet Spin States and Their Analytical Energy Gradients, Kyoto University-Press, Kyoto (2002).
19. M.J. Frisch, G.W. Trucks, H.B. Schlegel, et al., Gaussian 03 Revision AI, Gaussian Inc., Pittsburgh, PA (2003).
20. Z.H. Zhu, Atomic and Molecular Reaction Statics, Science Press, Beijing (1996).
21. B. Barakat, R. Bacis, F. Carrot, S. Churassy, P. Crozet, and F. Martin, Chem. Phys. 102 (1986) 215.
22. D.H. Shi, J.F. Sun, X.D. Yang, Z.L. Zhu, and Y.F. Liu, Chin. Phys. 14 (2005) 1566.
23. C.E. Moore, Atomic Energy Levels, US Governments Printing Office, Washington (1971).
24. J.N. Murrell, S. Carter, S.C. Farantos, P. Huxley, and J.C. Varandas, Molecular Potential Energy Functions, John Wiley & Sons, Chichester (1984).
25. R. Krishnan, J.S. Binkley, R. Seeger, and J.A. Pople, J. Chem. Phys. 72 (1980) 650.
26. M.J. Frisch, J.A. Pople, and J.S. Binkley, J. Chem. Phys. 80 (1984) 3265.
27. G. Herzberg, Molecular Spectra and Molecular Structure, Vol. 1, Van Nostrand Reinhold, New York (1951).