Extended Huckel Calculations on Solids Using the Avogadro Molecular Editor and Visualizer

被引：22

作者：

Avery, Patrick ^{[1
]}

Ludowieg, Herbert ^{[1
]}

Autschbach, Jochen ^{[1
]}

Zurek, Eva ^{[1
]}

机构：

[1] Univ Buffalo, Dept Chem, Buffalo, NY 14260 USA

来源：

JOURNAL OF CHEMICAL EDUCATION | 2018年 / 95卷 / 02期

基金：

美国国家科学基金会;

关键词：

Computer-Based Learning; Upper-Division Undergraduate; Graduate Education/Research; Physical Chemistry; Computational Chemistry; Crystals/Crystallography; Materials Science; MO Theory; Semiconductors; Theoretical Chemistry; HYDROGEN; SYSTEMS; CARBON;

D O I：

10.1021/acs.jchemed.7b00698

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The "Yet Another extended Hiickel Molecular Orbital Package" (YAeHMOP) has been merged with theAvogadro open-source molecular editor and visualizer. It is now possible to perform YAeHMOP calculations directly from the Avogadro graphical user interface for materials that are periodic in one, two, or three dimensions, and to visualize band . structures, total and projected density of states, and crystal orbital overlap/Hamilton populations (COOPs/COHPs). Calculations on graphite, silicon, sodium, and a one-dimensional hydrogen chain are provided to illustrate the functionality. Similar exercises have been carried out in an upper-level undergraduate quantum theory course.

引用

页码：331 / 337

页数：7

共 23 条

[1] Orbitals: Some Fiction and Some Facts [J].