Challenging chemical concepts through charge density of molecules and crystals

被引:32
|
作者
Gatti, Carlo [1 ]
机构
[1] CNR ISTM Ist Sci & Tecnol Mol, I-20133 Milan, Italy
基金
新加坡国家研究基金会;
关键词
AVERAGED FERMI HOLES; EXPERIMENTAL ELECTRON-DENSITY; O HYDROGEN-BONDS; METAL-METAL; X-RAY; TOPOLOGICAL ANALYSIS; WAVE-FUNCTIONS; REACTION PATHS; C-H...O; AGOSTIC INTERACTIONS;
D O I
10.1088/0031-8949/87/04/048102
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Narrating my scientific career, I show in this paper how, starting as a computational and theoretical chemist, I got naturally involved with x-ray crystallographers because of the common interest in charge density and in the study of chemical bonds based on such an observable. The tools I devised and the conceptual developments I made to facilitate a profitable encounter between x-ray charge density and computational chemistry researchers are illustrated, with a special focus on the proposal and applications of the Source Function concept.
引用
收藏
页数:38
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