INHOMOGENEOUS ELECTRON-GAS THEORY OF MOLECULAR DISSOCIATION-ENERGIES

被引：9

作者：

MARCH, NH

机构：

[1] Theoretical Chemistry Department, University of Oxford, Oxford, 0X1 3UB, 5, South Parks Road

来源：

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 1991年 / 24卷 / 19期

关键词：

D O I：

10.1088/0953-4075/24/19/007

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

By separating the total energy of atoms and diatomic molecules into the sum of Thomas-Fermi, density gradient and exchange energies, the dissociation energy D, divided by the square of the total number of electrons in the molecule, is related by a simple analytic formula to the inhomogeneity kinetic energy of electron gas theory, for the equilibrium molecule. The shape of the resulting relation has the features of a semi-empirical correlation previously established.

引用

页码：4123 / 4128

页数：6

共 25 条

[1] THE GRADIENT EXPANSIONS OF THE KINETIC-ENERGY AND THE MEAN MOMENTUM FOR LIGHT DIATOMIC-MOLECULES [J].