Molecular electron density from electron scattering

被引：6

作者：

Shibata, S ^{[1
]}

Hirota, F ^{[1
]}

Shioda, T ^{[1
]}

机构：

[1] Shizuoka Univ, Dept Chem, Shizuoka 4228529, Japan

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1999年 / 485卷

关键词：

electron scattering; electron density; chemical bonding; Hartree-Fock self-consistent field calculation; hydrocarbon;

D O I：

10.1016/S0022-2860(99)00178-7

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 small-angle elastic scattering by high-energy electron for hydrocarbons (ethane, ethylene, propane, cyclopropane, allene, pyridine etc.) and other molecules (carbon monoxide, sulfer dioxide and hydrogen sulfide) were calculated by Hartree-Fock self-consistent field wavefunctions using various basis sets and compared with the experimental intensities measured using 30 keV electrons at s = 0.5-12 Angstrom(-1) to check the qualities of their basis sets and to obtain information on the electron densities in molecules. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：1 / 11

页数：11

共 18 条

[1] THE INVESTIGATION OF ELECTRON DISTRIBUTION IN ATOMS BY ELECTRON DIFFRACTION [J].