DENSITY-FUNCTIONAL STUDY OF DIBORANE, DIALANE, AND DIGALLANE

被引：49

作者：

BARONE, V ^{[1
]}

ORLANDINI, L ^{[1
]}

ADAMO, C ^{[1
]}

机构：

[1] UNIV BASILICATA,DIPARTIMENTO CHIM,I-85100 POTENZA,ITALY

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1994年 / 98卷 / 50期

关键词：

D O I：

10.1021/j100101a016

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：

Molecular structures, harmonic frequencies, and binding energies of M(2)H(6) hydrides (M = B, Al, Ga) have been computed using recently introduced density functionals incorporating gradient corrections and some Hartree-Fock exchange. Structural and energetic quantities computed by the new functionals are in good agreement with the available experimental data and represent a significant improvement with respect to the results obtained by standard density functionals and conventional post-Hartree-Fock methods.

引用

页码：13185 / 13188

页数：4

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