如何用高斯计算解离常数没人知道吗，哪位大师可以说下

Question

如何用高斯计算解离常数
没人知道吗，哪位大师可以说下

Answer 1

利用jaguar等量化软件可以精确计算,也可以利用一些基于经验的拟合模型粗略计算.
1.to calculate pKa,you need ΔG = 2.303 RT pKa.
2.ΔG = ΔH − TΔS
3.general procedure:see Scheme 1.J.Phys.Chem.B,Vol.112,No.51,2008 16861
4.in order to get a reliable pKa,you need to choose suitable solvent model and computation method,so search literature.This is the key for success.