Polarization energy calculations in molecular crystals

✍ Scribed by D. B. Knowles; R. W. Munn

• Book ID: 104655721
• Publisher: Springer US
• Year: 1940
• Tongue: English
• Weight: 460 KB
• Volume: 5
• Category: Article
• ISSN: 0957-4522
• DOI: 10.1007/bf00187118

✦ Synopsis

The self-consistent polarization field (SCPF) and Fourier transform methods of calculating the polarization energy of excess charges are compared. The SCPF method is extended (i) to treat molecules as a Set of submolecules rather than single points in the inner region around the charge, and (ii) to treat the outer region around the charge as an anisotropic dielectric continuum rather Ethan an isotropic one. The contribution to the polarization energy from the outer region depends on the average (e-1), where e is the dielectric tensor. These extensions allow the SCPF method to be used for elongated molecules, with potential applications to various systems lacking translational symmetry.