标题: 模拟UV光谱图的理论问题 [打印本页] 作者Author: x7511413 时间: 2020-7-18 17:36 标题: 模拟UV光谱图的理论问题 The inclusion of broadening is certainly difficult, asit is a result of several combined effects. One of them, indeed, is notincluded in the present approach, the thermodynamic effects, as aforementioned.The authors used a software (Multiwfn) to include the broadening without muchfurther discussion. Certainly, additional explanations are needed to clarifyhow this software performs such broadening, without thermodynamics effectsbeing considered. Is it using the very common approach of employing anempirical value (in the literature, values usually range from 1500 to 2200cm-1) in a convolution through a gaussian or lorentzian function?