Relativistic Gaussian basis sets for radon through plutonium
Relativistic Gaussian basis sets for radon through plutonium
复制标题
氡到钚的相对论高斯基组
DOI：
10.1007/bf01119780
复制
发表时间：
1995
期刊：
影响因子：
--
通讯作者：
O. Matsuoka
中科院分区：
文献类型：
--
作者：
T. Minami;O. Matsuoka
本文给出了中性原子Rn-Pu和离子Th+4、U+3和Pu+3在平均能量组态下的相对论高斯基组。基组的指数参数通过对数值Dirac-Fock波函数的最小二乘拟合来确定。得到的总能量在0.155 a.u.以内。的Dirac-Fock极限和基组的质量之间的双zeta和三zeta的价部分。用微扰理论和自洽场处理方法计算了Breit相互作用能。
SummaryRelativistic Gaussian basis sets of neutral atoms Rn-Pu and ions Th+4, U+3 and Pu+3 in the configurations of average energies are presented. The exponent parameters of the basis sets are determined by least-squares fitting to the numerical Dirac-Fock wave functions. The total energies obtained are within 0.155 a.u. of the Dirac-Fock limits and the qualities of the basis sets are between double-zeta and triple-zeta in the valence parts. Using the exponent parameters the Breit interaction energies have been calculated by perturbation theory and the self-consistent field treatment.