类锂离子(Z=21～30)1s^22s和1s^22p态近核处电子密度的下限(英文)

The lower bounds to electron density at the nucleus for 1s^22s and 1s^22p states of lithium-like ions from Z=21 to 30

应用行列式条件和电子-原子核尖点(cusp)条件计算了核电荷数Z=21～30的类锂离子1s^22s和1s^2p态近核处电子密度的理论下限.该下限由Angulo和Dehesa等人推导(见Phys.Rev.A 42 641(1990))的包含两个或者更多径向期待值的不等式给出.结果表明,该下限对于高核电荷离子也同样适用,而且其品质要好于以前所知道的;计算中所用的波函数在这些具有较高核电荷离子体系的整个组态空间中都是准确可靠的.

The lower bounds to the electron density at the nucleus for ls22s and ls22p states of the lithi umlike ions from Z=21 to 30 are calculated. For the ionic systems, the determinantal conditions and the electronnucleus cusp condition are used to calculate the inequalities of the lower bounds to p（0） with two or more radial expectation values. These inequalities derived by Angulo, Dehesa etal. [Phys. Rev. A 42 641 （1990）] are verified to be valid too for these ions with higher nuclear charge. The quality of the lower bounds is better than that of the previously known ones. The present results show that the wave functions used in this paper are satisfactory in full configuration space for these ions with higher nuclear charge.