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A strategy to determine the transition state of an electron transfer reaction

Affiliation:	1. School of Economics, Qingdao University, Qingdao, Shandong, China;2. Dr Hasan Murad School of Management, University of Management and Technology, Lahore, Pakistan;3. Smurfit Graduate School of Business, University College Dublin, Ireland;1. Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061, People''s Republic of China;2. School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, People''s Republic of China

Abstract:	We suggest that the electron involved in an electron transfer reaction be represented as a wavepacket expanded in a limited basis set of appropriate functions. Saddle point optimization to determine the transition state involves moving the center of gravity of the wavepacket together with the atoms of the molecular framework.

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