Nonrelativistic and relativistic nonlocal density functional calculations of EuO

Chinese Science Bulletin

Volumn 41, Issue 8, 1996, Pages 651-654

  Li, Lemin ^a   Liu, Wenjian ^a   Hong, Gongyi ^a   Xu, Guangxian ^a  

^a PEKING UNIVERSITY   (China)

Author keywords

Density functional methods; Molecular constants; Potential energy curves; Relativistic effects

Indexed keywords

EID: 0040533506     PISSN: 10016538     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (10)

1. Liu Wenjian, Li Lemin, New advances in relativistic quantum chemistry, Chemistry (in Chinese), 1994, 11: 1.
2. Becke, A. D., Density-functional thermochemistry, J. Chem. Phys., 1992, 96: 2155; 1992, 97: 9173.
3. Becke, A. D., Density-functional thermochemistry, J. Chem. Phys., 1992, 96: 2155; 1992, 97: 9173.
4. Fan, L., Ziegler, T., Optimization of molecular structures by self-consistent and nonlocal density-functional theory, J. Chem. Phys., 1991, 95: 7401.
5. Becke, A. D., A multicenter numerical integration scheme for polyatomic molecules, J. Chem. Phys., 1988, 88: 2547.
6. Becke, A. D., Density-functional exchange-energy approximation with correct asymptotic behavior, Phys. Rev., A, 1988, 38: 3098.
7. Perdew, J. P., Density-functional approximation for the correlation energy of the inhomogeneous electron gas, Phys. Rev., B, 1986, 33: 8822.
8. Ziegler, T., Rauk, A., On the calculation of bonding energies by the Hartree-Fock-Slater method (the transition state method), Theor. Chim. Acta, 1977, 46: 1.
9. Rosen, A., Ellis, D. E., Relativistic molecular calculations in the Dirac-Slater model, J. Chem. Phys., 1975, 62: 3039.
10. Liu Wenjian, Deng Conghao, The vibration-rotational eigen-problem for diatomic molecules under the improved Morse potential energy function, J. of Shandong Univ. (in Chinese), 1993, 28(3): 336.