Orbitals: Some Fiction and Some Facts

被引:42
作者
Autschbach, Jochen [1 ]
机构
[1] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA
基金
美国国家科学基金会;
关键词
First-Year Undergraduate/General; Second-Year Undergraduate; Upper-Division Undergraduate; Interdisciplinary/Multidisciplinary; Physical Chemistry; Misconceptions/Discrepant Events; MO Theory; Quantum Chemistry; PERIODIC SYSTEM; VISUALIZATION; IMAGES; HOLES;
D O I
10.1021/ed200673w
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The use of electron orbitals in quantum theory and chemistry is discussed. Common misconceptions are highlighted. Suggestions are made how chemistry educators may describe orbitals in the first and second year college curriculum more accurately without introducing unwanted technicalities. A comparison is made of different ways of graphically representing orbitals. The connection of orbital delocalization and electron delocalization is explained by using graphical representations of canonical and localized molecular orbitals for water, benzene, and linear hexatriene.
引用
收藏
页码:1032 / 1040
页数:9
相关论文
共 33 条
[1]  
Autschbach J., 2009, CHEMPHYSCHEM, V10, P1
[2]   ATOMS IN MOLECULES [J].
BADER, RFW .
ACCOUNTS OF CHEMICAL RESEARCH, 1985, 18 (01) :9-15
[3]  
Baerends E.J., AMSTERDAM DENSITY FU
[4]   LOCALIZED ATOMIC AND MOLECULAR ORBITALS [J].
EDMISTON, C ;
RUEDENBERG, K .
REVIEWS OF MODERN PHYSICS, 1963, 35 (03) :457-&
[5]   Visualization of molecular orbitals and the related electron densities [J].
Haranczyk, Maciej ;
Gutowski, Maciej .
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2008, 4 (05) :689-693
[6]   Role of kinetic electron energy for interatomic forces [J].
Hellmann, H. .
ZEITSCHRIFT FUR PHYSIK, 1933, 85 (3-4) :180-190
[7]   Tomographic imaging of molecular orbitals [J].
Itatani, J ;
Levesque, J ;
Zeidler, D ;
Niikura, H ;
Pépin, H ;
Kieffer, JC ;
Corkum, PB ;
Villeneuve, DM .
NATURE, 2004, 432 (7019) :867-871
[8]  
Levine I N., 2000, Quantum Chemistry
[9]   Why the 4s orbital is occupied before the 3d [J].
Melrose, MP ;
Scerri, ER .
JOURNAL OF CHEMICAL EDUCATION, 1996, 73 (06) :498-503
[10]  
Mulder P, 2011, HYLE, V17, P24