화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.98, No.41, 10447-10450, 1994
Correlation of Polarizability, Hardness, and Electronegativity - Polyatomic-Molecules
In this paper, for the first time we have correlated the hardness (eta), softness (s), and polarizability (P) with the electronegativity and the distortion (Delta R) of a single bond in a complex polyatomic system. The study also shows some interesting : trends as different types of bonds are distorted. We have suggested a new concept, "local bond hardness", in a complex polyatomic system. The molecules H2O, CH4, CH3Cl, and CH3F are chosen as primary test cases.