GEOMETRY OPTIMIZATION THROUGH 2ND-MOMENT SCALING

被引：14

作者：

HOISTAD, LM ^{[1
]}

LEE, S ^{[1
]}

PASTERNAK, J ^{[1
]}

机构：

[1] UNIV MICHIGAN,DEPT CHEM,930 N UNIV AVE,ANN ARBOR,MI 48109

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1992年 / 114卷 / 12期

关键词：

D O I：

10.1021/ja00038a051

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We show that second-moment-scaled Huckel theory can be used to account for the bond length variations found in elemental gallium, borohydride, transition metal carbonyl, and hydrocarbon structures. Among the systems investigated are Ga, B8H82-, B9H92-, B10H102-, Os5(CO)16, Ir4(CO)12, [Re4(CO)16]2-, buckminsterfullerene, naphthalene, spiropentane, and butadiene. We also show that the second-moment-scaled Huckel theory correctly resolves the differences in energies among the closo, nido, and arachno borohydride cluster forms. These latter results are in good agreement with Wade's rules for clusters. Finally, we discuss the underlying assumptions of second-moment-scaled theory.

引用

页码：4790 / 4796

页数：7

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