THE ESTIMATION OF ELECTRON-AFFINITIES FROM ABINITIO 1S ORBITAL ENERGIES

被引：5

作者：

TUPPER, KJ

DAVIDSON, ER

GAJEWSKI, JJ

机构：

[1] Department of Chemistry, Indiana University, Bloomington, 47405, IN

来源：

THEORETICA CHIMICA ACTA | 1990年 / 78卷 / 01期

关键词：

Alkoxy; Electron affinity;

D O I：

10.1007/BF01112350

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：

It has been found that the electron affinities of alkoxy-radicals can be estimated using a correlation with the 1 s orbital energy of the oxygen on the associated alkoxy-anion, EA=-0.64503 * (1 s orbital energy) -351.58. The method assumes that the species of interest accepts the electron into an orbital which is localized on the oxygen. © 1990 Springer-Verlag.

引用

页码：25 / 30

页数：6

共 14 条

[1]

[Anonymous], 1986, AB INITIO MOL ORBITA

[2]

Bartmess J.E., 1979, J AM CHEM SOC, V101, P6047

[3] MOLLER-PLESSET THEORY FOR ATOMIC GROUND-STATE ENERGIES [J].