APPLICATION OF EXTENDED HUCKEL THEORY TO CALCULATION OF POTENTIAL ENERGY CURVE OF DIATOMIC COPPER

被引：29

作者：

HARE, CR

SLEIGHT, TP

COOPER, W

CLARKE, GA

机构：

[1] Department of Chemistry, State University of New York at Buffalo, Buffalo

来源：

INORGANIC CHEMISTRY | 1968年 / 7卷 / 04期

关键词：

D O I：

10.1021/ic50062a008

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Extended Hückel theory molecular orbital calculations using the Cusachs approximation of the exchange or resonance integrals have been carried out on the Cu2 molecule. The agreement with the reported experimental internuclear distance, dissociation energy, and vibrational stretching frequency, which define the potential energy curve, is good. The results are also in accord with the ionization potential and the energy of the first spectral transition. Other approximations to the off-diagonal matrix elements are shown to be less satisfactory. © 1968, American Chemical Society. All rights reserved.

引用

页码：669 / &

共 21 条

[1] MASS SPECTROMETRIC DETERMINATION OF THE DISSOCIATION ENERGIES OF THE MOLECULES AGAU, AGCU, AND AUCU [J].