Optimized atomic radii for quantum dielectric continuum solvation models

✍ Scribed by Eugene V. Stefanovich; Thanh N. Truong

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 638 KB
• Volume: 244
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)00898-e

✦ Synopsis

We present an optimized set of atomic radii for H, C, N, O, F, P, S and C1, which can be used in quantum dielectric continuum calculations. These atomic radii yield differences in hydration energies with experimental data of about 1 kcal/mol for neutral molecules, 2 kcal/mol for cations and 2-5 kcal/mol for anions at the Hartree-Fock, second order Moller-Plesset perturbation, and various non-local density functional theories within the framework of the generalized conductor-like screening model. Almost the same accuracy was also found when these radii were used with the polarizable continuum model (PCM). The accuracy of the recently proprosed self-consistent isodensity PCM model is also discussed.