Control of delocalization and structural changes by means of an electric field

摘要: The strength and, mainly, the direction of a static electric field can be used to control delocalization effects occurring in non-polar π-system. energy, weights, and probabilities some local electronic structures, behavior electron pairs, fluctuations are considered examined cis-butadiene, as model system. detected evaluated basis natural orbital spaces appropriate investigate one- poly-electron distributions. consequences modifying on structural changes also investigated. Full geometry optimizations both Hartree–Fock MP2 levels show that bond lengths, guided by assembly, controlled means field. © 2006 Wiley Periodicals, Inc. J Comput Chem,