分子间相互作用的量子化学研究方法

分子间相互作用是一类十分重要的作用, 这类作用的实验和理论研究越来越受到化学家、生物学家、材料科学家等的重视。本文综述了这种相互作用的量子化学研究现状和特点, 主要集中于常见的3 种量子化学方法。并对该领域的研究前景作了展望。     

Theoretical study on electron transfer in biological systems (Ⅲ)——Intramolecular electron transfer in metal-containing spiro π-electron system

Intramolecular electron transfer of metal-containing spiro π-electron system was studied by AM1 method in the MOPAC-ET program developed by the present group. The results indicated that with the increasing of the outer electric field F, the activation energy of the reaction decreased. When F reaches a certain threshold value, the activation energy barrier becomes zero and the rate of reaction achieves the largest value. The results also indicated that electron transfer matrix elements V_(AB) and reorganization energy λ were not obviously affected by outer electric field while the exothermicity ΔE was directly proportional to it.