适用于铯至氡的精确相对论适配高斯基组，无变分脱垂，可与均匀球体模型和高斯核模型配合使用。

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

作者信息

Haiduke Roberto L A, Da Silva Albérico B F

机构信息

Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, C.P. 780, 13560-970, São Carlos, SP, Brasil.

出版信息

J Comput Chem. 2006 Dec;27(16):1970-9. doi: 10.1002/jcc.20500.

DOI:10.1002/jcc.20500

PMID:17031899

Abstract

Accurate relativistic adapted Gaussian basis sets (RAGBSs) from Cs (Z = 55) through Rn (Z = 86) without variational prolapse were developed by using the polynomial version of the Generator Coordinate Dirac-Fock method. The RAGBSs presented here can be used with any of two popular finite nucleus models, the uniform sphere and the Gaussian models. The largest RAGBS error is 4.5 mHartree for Radon with a size of 30s27p17d11f.

摘要

通过使用生成坐标狄拉克 - 福克方法的多项式版本，开发了从铯（Z = 55）到氡（Z = 86）的精确相对论适配高斯基组（RAGBSs），且不存在变分脱垂。这里给出的RAGBSs可与两种流行的有限核模型（均匀球体模型和高斯模型）中的任何一种一起使用。对于大小为30s27p17d11f的氡，最大的RAGBS误差为4.5毫哈特里。