A generating equation for mixing rules and two new mixing rules for interatomic potential energy parameters

✍ Scribed by Ali Khalaf Al-Matar; David A. Rockstraw

• Publisher: John Wiley and Sons
• Year: 2004
• Tongue: English
• Weight: 343 KB
• Volume: 25
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.10418

✦ Synopsis

A generating equation for the mixing rules of interatomic potential energy parameters is proposed. It is demonstrated that this equation can, indeed, reproduce many popular mixing rules. A weighting matrix is used with the generating equation. This weighting matrix approach is superior to the present status of mixing rule development. A systematic framework is given for devising new mixing rules and/or comparing them. Two new mixing rules, which are more accurate than the available rules in the literature, are proposed. These rules are capable of reproducing the collision diameter and well-depth parameters for the binary values of noble gases to within their experimental uncertainties.