Contribution of the shape factor sigma(r) to atomic and molecular electronegativities

被引:18
作者
DeProft, F [1 ]
Geerlings, P [1 ]
机构
[1] FREE UNIV BRUSSELS, FAC WETENSCHAPPEN, EENHEID ALGEMENE CHEM, B-1050 BRUSSELS, BELGIUM
关键词
D O I
10.1021/jp963775w
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 contribution of the shape factor sigma(r) to the electronegativity is established. This shape factor, measuring the shape of the electron density rho(r), is defined as sigma(r) = rho(r)/N and integrates to unity: integral sigma(r) dr = 1. A new response function is thereby introduced, giving the change of the energy of an atomic or molecular system with respect to the shape factor sigma(r). Finally, a physical interpretation is given for this response function.
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页码:5344 / 5346
页数:3
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