Orbital electronegativity and electron affinity of rare earth atoms using Xα-theory

作者: Kali D. Sen , Peter C. Schmidt , Alarich Weiss

DOI: 10.1007/BF00635724

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摘要: Slater's transition state concept and the relativistic numerical Hartree-Fock-Slater theory has been used to calculate electronegativity first ionization potential for rare earth atoms. Based on these results electron affinity also estimated. The predicts almost constant values of as ∼2 eV, ∼8 eV ∼ -(4–5) respectively.

参考文章(9)
John Clarke Slater, The self-consistent field for molecules and solids McGraw-Hill. ,(1974)
J. C. Slater, K. H. Johnson, Self-Consistent-Field X α Cluster Method for Polyatomic Molecules and Solids Physical Review B. ,vol. 5, pp. 844- 853 ,(1972) , 10.1103/PHYSREVB.5.844
D. Liberman, J. T. Waber, Don T. Cromer, Self-Consistent-Field Dirac-Slater Wave Functions for Atoms and Ions. I. Comparison with Previous Calculations Physical Review. ,vol. 137, pp. A27- A34 ,(1965) , 10.1103/PHYSREV.137.A27
K. D. Sen, Slater transition‐state calculations of shake‐up energies in Ne, Ar, and Kr Journal of Chemical Physics. ,vol. 71, pp. 1035- 1036 ,(1979) , 10.1063/1.438405
Libero J. Bartolotti, Shridhar R. Gadre, Robert G. Parr, Electronegativities of the elements from simple .CHI..alpha. theory Journal of the American Chemical Society. ,vol. 102, pp. 2945- 2948 ,(1980) , 10.1021/JA00529A013
Karlheinz Schwarz, Optimized statistical exchange parameters α for atoms with higherZ Theoretical Chemistry Accounts. ,vol. 34, pp. 225- 231 ,(1974) , 10.1007/BF00578419
R. J. Zollweg, Electron Affinities of the Heavy Elements The Journal of Chemical Physics. ,vol. 50, pp. 4251- 4261 ,(1969) , 10.1063/1.1670890
J. C. Slater, A Simplification of the Hartree-Fock Method Physical Review. ,vol. 81, pp. 385- 390 ,(1951) , 10.1103/PHYSREV.81.385