Suppr超能文献

用于从钫到鿫的精确相对论自适应高斯基组,无变分外推,可与均匀球和高斯核模型一起使用。

Accurate relativistic adapted Gaussian basis sets for francium through Ununoctium without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models.

机构信息

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.

出版信息

J Comput Chem. 2013 Oct 15;34(27):2372-9. doi: 10.1002/jcc.23400. Epub 2013 Aug 2.

Abstract

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.

摘要

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。

文献检索

告别复杂PubMed语法,用中文像聊天一样搜索,搜遍4000万医学文献。AI智能推荐,让科研检索更轻松。

立即免费搜索

文件翻译

保留排版,准确专业,支持PDF/Word/PPT等文件格式,支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述,25分钟生成高质量综述,智能提取关键信息,辅助科研写作。

立即免费体验