Spin polarization effect for molecule Fe2

Chinese Journal of Chemical Physics

Volumn 19, Issue 2, 2006, Pages 149-151

  Yan, Zheng Xin ^a,b   Xie, An Dong ^a,c   Van, Shi Ying ^a   Wu, Jin He ^a,b   Hu, Dong ^b   Yang, Xiang Dong ^a  

^a SICHUAN UNIVERSITY   (China)

^b RESEARCH CENTER OF LASER FUSION   (China)

^c JINGGANGSHAN UNIVERSITY   (China)

Author keywords

Density functional theory; Fe2; Potential function; Spin polarization

Indexed keywords

BOND LENGTH; BOND STRENGTH (CHEMICAL); DENSITY FUNCTIONAL THEORY; GROUND STATE; MOLECULES; SPIN POLARIZATION; WAVE FUNCTIONS;

DENSITY-FUNCTIONAL METHODS; DISSOCIATION ENERGIES; EQUILIBRIUM BOND LENGTH; FORCE CONSTANTS; GROUND ELECTRONIC STATE; POTENTIAL FUNCTION; SPECTROSCOPIC PARAMETERS; VIBRATION FREQUENCY;

ELECTRONIC STATES;

EID: 33745745902     PISSN: 16740068     EISSN: None     Source Type: Journal    
DOI: 10.1360/cjcp2006.19(2).149.3     Document Type: Article

References (16)

1. I. Shim and K. A Gingerich, J. Chem. Phys. 77, 2490 (1982).
2. W. Q. Jiang, C. L Zhu and Z. Y. Chen, Chin. J. Chem. Phys. 14, 629 (2001).
3. G. F. He, Y. X. Ke and S. M. Lu, Chin. J. Chem. Phys. 15, 307 (2002).
4. H. R. Cong, X F Bian and H. Li, Chin. J. Chem. Phys. 15, 288 (2002).
5. H. Zhang, R. Qi and L. Liu, Chin. J. Chem. Phys. 16, 45 (2003).
6. E. A. Rohlfing, D. M. Cox, A. Kaldor and K. H. Johnson, J. Chem. Phys. Lett. 99, 161 (1983).
7. E. A. Rohlfing, D. M. Cox, A. Kaldor and K. H. Johnson, J. Chem. Phys. 81, 3846 (1984).
8. S. S. Lin and A. Kant, J. Phys. Chem. 73, 2450 (1969).
9. J. Anzelm, E. Radzio and D. R. Salahub, J. Am. Chem. Soc. 100, 5659 (1978).
10. S. Y. Yan, Z. H. Zhu and H. Y. Wang, J. Sichuan Univ. 41, 574 (2004).
11. Z. H. Zhu, Atomic and Molecular Reaction Statics, Beijing: Science Press (1996).
12. S. Y. Yan and Zhu Z H, Chin. Phys. 13, 2053 (2004).
13. Z. H. Zhu and H. G. Yu, Molecular Structure and Molecular Potential Energy Function, Beijing: Science Press (1997).
14. J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley and A. J. C. Varandas, Molecular Potential Energy Function, New York: John Wiley Sons Ltd. M (1984).
15. J. L. Dunham, Phys. Rev. 41, 721 (1932).
16. I. M. Mills, Theoretical Chemistry, London: The Chemical Society Press 110 (1974).