Electrodynamics in computational chemistry [chapter]

Linlin Zhao, Shengli Zou, Encai Hao, George C. Schatz
2005 Theory and Applications of Computational Chemistry  
This paper is concerned with the interaction of light with particles that are sufficiently large in size that classical electrodynamics plays a role in the optical properties of the particle. Most of the review is concerned with metal nanoparticles (silver and gold), where the linear optical properties (extinction, absorption, scattering) are strongly dependent on particle size, shape and local dielectric environment. To describe such problems, there has been much recent progress in the use of
more » ... omputational electrodynamics methods including the discrete dipole approximation, the finite difference time domain method, and other methods, and we review recent applications of these methods that have been used to interpret the experiments. The review also describes the development of electronic structure methods for describing the Raman spectra of molecules adsorbed on the surface of the metal particles, including methods that explicitly include the electric fields from classical electrodynamics calculations in the calculation of Raman intensities.
doi:10.1016/b978-044451719-7/50047-0 fatcat:qm4x7vdhe5ck5fvemaa3tgh2em