Departamento de Física, Facultad de Ciencias, Universidad de Chile, and Centro para el Desarrollo de las Nanociencias y Nanotecnología, CEDENNA, Av. Ecuador, 3433, Santiago, Chile.
J Mol Model. 2013 Jul;19(7):2849-53. doi: 10.1007/s00894-012-1708-5. Epub 2012 Dec 18.
Using an exponential model for the variation in energy with respect to the number of electrons it is shown that, within the model, the hardness, softness, electrophilicity and other global parameters connected to higher order derivatives follow an equalization principle after a molecule is formed from two separated species. Two generalizations of the model are also discussed, one of which presents discontinuity of the chemical potential at integer values of N.
利用一个关于能量随电子数变化的指数模型,表明在模型中,当一个分子由两个分离的物种形成后,硬度、软度、亲电性和其他与高阶导数相关的全局参数遵循一个均衡原理。还讨论了模型的两个推广,其中一个在 N 取整数时呈现化学势的不连续性。