Editing Combining rules
Jump to navigation
Jump to search
The edit can be undone. Please check the comparison below to verify that this is what you want to do, and then publish the changes below to finish undoing the edit.
Latest revision | Your text | ||
Line 1: | Line 1: | ||
The '''combining rules''' | The '''combining rules''' (also known as ''mixing rules'') are geometric expressions designed to provide the interaction energy between two dissimilar non-bonded atoms (here labelled <math>i</math> and <math>j</math>). Most of the rules are designed to be used with a specific [[Idealised models| interaction potential]] in mind. | ||
==Admur and Mason== | |||
For the [[second virial coefficient]] of a mixture | |||
<ref>[http://dx.doi.org/10.1063/1.1724353 I. Amdur and E. A. Mason "Properties of Gases at Very High Temperatures", Physics of Fluids '''1''' pp. 370-383 (1958)]</ref> | |||
:<math>B_{ij} = \frac{\left(B_{ii}^{1/3}+B_{jj}^{1/3}\right)^3}{8}</math> | |||
==Böhm-Ahlrichs== | ==Böhm-Ahlrichs== | ||
<ref>[http://dx.doi.org/10.1063/1.444057 Hans‐Joachim Böhm and Reinhart Ahlrichs "A study of short‐range repulsions", Journal of Chemical Physics '''77''' pp. 2028- (1982)]</ref> | <ref>[http://dx.doi.org/10.1063/1.444057 Hans‐Joachim Böhm and Reinhart Ahlrichs "A study of short‐range repulsions", Journal of Chemical Physics '''77''' pp. 2028- (1982)]</ref> |