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氢键体系的实验和计算研究,是化学中的一个重要课题。 Dewar的MNDO量子化学程序,不能正确处理氢键。Burstein认为MNDO方法过高地估计了氢键体系中分子之间的排斥能,这一排斥与Dewar拟定的下式有关:f_1-R_(XH)exp(-α_XR_(XH))+exp(-α_HR_(XH))(1)
The experimental and computational studies of hydrogen bond systems are an important topic in chemistry. Dewar’s MNDO quantum chemistry program does not handle hydrogen bonds properly. Burstein thought that the MNDO method overestimates the repulsive energy between molecules in a hydrogen-bonded system. This exclusion is related to the following Dewar’s formulation: f1-R_ (XH) exp (-α_XR_ (XH)) + exp (-α_HR_ XH)) (1)