Proton transfer in molecular excited states

• Grant number: 13/02551-4
• Support Opportunities: Research Grants - Visiting Researcher Grant - Brazil
• Start date: May 15, 2013
• End date: May 14, 2014
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Sylvio Roberto Accioly Canuto
• Grantee: Sylvio Roberto Accioly Canuto
• Visiting researcher: Roberto Rivelino de Melo Moreno
• Visiting researcher institution: Universidade Federal da Bahia (UFBA). Instituto de Física, Brazil
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

We plan to study theoretically proton transfer in molecular excited states of hydrogen bonded system including quantum correction. Electronic structure calculations using adequate methods for excited states will be combined with molecular dynamics. (AU)