Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, Av. Trabalhador São-carlense, 400 - CP 780, 13560-970 - São Carlos, SP, Brazil.
J Comput Chem. 2013 Oct 15;34(27):2372-9. doi: 10.1002/jcc.23400. Epub 2013 Aug 2.
Accurate relativistic adapted Gaussian basis sets (RAGBSs) for 87 Fr up to 118 Uuo atoms without variational prolapse were developed here with the use of a polynomial version of the Generator Coordinate Dirac-Fock method. Two finite nuclear models have been used, the Gaussian and uniform sphere models. The largest RAGBS error, with respect to numerical Dirac-Fock results, is 15.4 miliHartree for Ununoctium with a basis set size of 33s30p19d14f functions.
本文使用多项式生成坐标狄拉克-福克方法,为 87Fr 到 118Uuo 原子开发了不带变分外推的精确相对论自适应高斯基集(RAGBS)。使用了两种有限核模型,高斯模型和均匀球模型。对于 118 号元素锘(Ununoctium),使用 33s30p19d14f 函数的基集,RAGBS 最大误差相对于数值狄拉克-福克结果为 15.4 毫海。