CrossRef enabled

PAC Archives

Archive →

Pure Appl. Chem., 2007, Vol. 79, No. 8, pp. 1345-1359

Computational quantum mechanics: An underutilized tool in thermodynamics

Stanley I. Sandler1 and Marcelo Castier2

1 Department of Chemical Engineering, University of Delaware, Newark, DE 19716, USA
2 Escola de Química, Universidade Federale do Rio de Janeiro, Rio de Janeiro, Brazil

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.