Solvent effects by means of averaged solvent electrostatic potentials: Coupled method

✍ Scribed by S�nchez, M. L.; Mart�n, M. E.; Aguilar, M. A.; Olivares del Valle, F. J.

• Publisher: John Wiley and Sons
• Year: 2000
• Tongue: English
• Weight: 210 KB
• Volume: 21
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(20000715)21:9<705::aid-jcc1>3.0.co;2-o

✦ Synopsis

In this article we propose a mean field theory that permits the calculation of solvent effects in a direct way by combining quantum mechanics and molecular dynamics simulations. Because of the reduced number of necessary quantum calculations, it is possible to get the same level of theory used for molecules in vacuo. The electronic structure of the solute in solution and the solvent structure around it are optimized in a self-consistent way. The main characteristics of the proposed method are high-level quantum calculations in the representation of the solute, a detailed description of the solvent structure through molecular dynamics calculation, inclusion of the mutual polarization of the solute and solvent molecules, and an accurate description of the solute-solvent interaction energy. As an application of the model we studied the polarization of quantum mechanically treated water and methanol molecules in the liquid phase.