Pure Appl. Chem., 2007, Vol. 79, No. 8, pp. 1345-1359
http://dx.doi.org/10.1351/pac200779081345
Computational quantum mechanics: An underutilized tool in thermodynamics
Abstract:
In this paper, we highlight the various ways computational quantum mechanics (QM) can be used in applied thermodynamics. We start with the most rigorous procedures of calculating the interactions between molecules that can then be used in simulation and progress, in steps, to less rigorous but easily used methods, including the very successful continuum solvation models.
Keywords
ab initio; phase behavior; quantum mechanics; solvation models; thermodynamics; virial coefficient.