Molecular and electronic structures of TiXH6+ (X=B, Al, Ga) compounds

被引：3

作者：

Garcia, A ^{[1
]}

Mercero, JM ^{[1
]}

Ugalde, JM ^{[1
]}

机构：

[1] EUSKAL HERRIKO UNIBERTSITATEA, KIMIKA FAK, DONOSTIA SAN SEBASTIAN 20080, EUSKADI, SPAIN

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1997年 / 101卷 / 33期

关键词：

D O I：

10.1021/jp9712720

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The molecular and electronic structures of TiXH6+ compounds have been studied. All stable structures found have strong two-electron three-center Ti-H-X bonds, which determine their geometrical characteristics. One important structural feature, found for all the isomers studied, is the absence of Ti-X bonding interactions, so that the molecular structure is held together by their Ti-H-X electron deficient bonds. Accurate relative energies of the various isomers are also calculated and discussed.

引用

页码：5953 / 5957

页数：5

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