Accurate electron density and one‐electron properties for the beryllium atom
作者： Rodolfo O. Esquivel , Annik Vivier Bunge
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摘要: An accurate analytical electron density for the beryllium atom is obtained by using a fast and systematic method recently developed tested neon atom. Asymptotic conditions both at nucleus large distances are obeyed. A point-by-point comparison between our one from an almost “exact” configuration interaction wave function shows that differences less than 0.5% r 0 5 bohrs 1 % up to 9 bohrs. The accuracy of also assessed comparing results moments x-ray scattering factors.
sci-hub.se 参考文章(18)
Mel Levy, Robert G Parr, Long-range behavior of natural orbitals and electron density Journal of Chemical Physics. ,vol. 64, pp. 2707- 2708 ,(1976) , 10.1063/1.432492
C.-O. Almbladh, U. von Barth, Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues Physical Review B. ,vol. 31, pp. 3231- 3244 ,(1985) , 10.1103/PHYSREVB.31.3231
Abha Gupta, Russell J. Boyd, Density difference representation of electron correlation The Journal of Chemical Physics. ,vol. 68, pp. 1951- 1957 ,(1978) , 10.1063/1.435868
Reinhart Ahlrichs, Asymptotic behaviour of atomic bound state wavefunctions Chemical Physics Letters. ,vol. 15, pp. 609- 612 ,(1972) , 10.1016/0009-2614(72)80386-5
R. R. Goruganthu, R. A. Bonham, Z expansions of the total electronic energy for isoelectronic atoms: A method for determining V̄ en and V̄ ee from experimental total electronic energies Physical Review A. ,vol. 26, pp. 1- 11 ,(1982) , 10.1103/PHYSREVA.26.1
Harris J. Silverstone, Dennis P. Carroll, Robert Melville Metzger, Pseudo-eigenvalue equation for natural orbitals of two-electron systems and long range behavior Journal of Chemical Physics. ,vol. 70, pp. 5919- 5921 ,(1979) , 10.1063/1.437393
Erich Steiner, Charge Densities in Atoms Journal of Chemical Physics. ,vol. 39, pp. 2365- 2366 ,(1963) , 10.1063/1.1701443
Carlos F. Bunge, Accurate wavefunction for atomic beryllium Atomic Data and Nuclear Data Tables. ,vol. 18, pp. 293- 304 ,(1976) , 10.1016/0092-640X(76)90028-0
Reinhart Ahlrichs, Long‐range behavior of natural orbitals and electron density Journal of Chemical Physics. ,vol. 64, pp. 2706- 2707 ,(1976) , 10.1063/1.432491
Reinhart Ahlrichs, Asymptotic behavior of atomic bound state wave functions Journal of Mathematical Physics. ,vol. 14, pp. 1860- 1863 ,(1973) , 10.1063/1.1666258