Contracted Gaussian-type basis functions revisited. IV. Atoms Rb to Xe

被引：0

作者：

Toshikatsu Koga

Shigeyoshi Yamamoto

Tsuyoshi Shimazaki

Hiroshi Tatewaki

机构：

[1] Department of Applied Chemistry,

[2] Muroran Institute of Technology,undefined

[3] Muroran,undefined

[4] Hokkaido 050-8585,undefined

[5] Japan,undefined

[6] Faculty of Liberal Arts,undefined

[7] Chukyo University,undefined

[8] Nagoya,undefined

[9] Aichi 466-8666,undefined

[10] Japan,undefined

[11] Institute of Natural Sciences,undefined

[12] Nagoya City University,undefined

[13] Nagoya,undefined

[14] Aichi 467-8501,undefined

[15] Japan,undefined

来源：

Theoretical Chemistry Accounts | 2002年 / 108卷

关键词：

Key words: Contracted Gaussian-type basis sets – Fourth-row atoms – Ag2 molecule;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

We report minimal-type contracted Gaussian-type function (GTF) sets, #n=(n3333/n33/n3) with n=5 and 6, #7= (74333/743/74), and #8= (84333/843/75), for the fourth-row atoms from Rb to Xe. Test calculations are performed on the Ag2 molecule. Spectroscopic constants given by split valence sets derived from #5 and #6 are a little contaminated by basis set superposition error. However, we find that the fully valence split #8 set, (8433111/84111/711111), yields essentially the same results as a large GTF set, (22s15p12d), with a general contraction, when p-, d-, and f-type polarization functions are augmented. The present #7 and #8 CGTF sets are recommended for ab initio molecular calculations including fourth-row atoms.

引用

页码：41 / 45

页数：4

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