The role of ionic structures in the response of a non-polar molecule to an electric field

摘要: Going beyond one- and two- electron distributions, we investigate the behavior of ionic structures chemical bonds, role that play in response a non-polar molecule to an electric field. We use as model cis-butadiene, examine its with respect longitudinal perpendicular field direction. The probabilities (weights) various types are estimated by means poly-electron population analysis basis natural atomic orbitals, their is explained rationalized Field Component Analysis. polarizes bond dipoles according direction, this framework, relative orientations these local dipoles, which can be favorable or unfavorable bonding, control overall molecular system external stimulus.