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  • 09월 04일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제114회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Diabatic electronic population and its application in describing nonbonded interactions in complex systems

2014년 9월 4일 15시 17분 22초
PHYS.P-486 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
10월 15일 (수요일) 16:00~19:00
저자 및
박재우, 이영민*
포항공과대학교(POSTECH) 화학과, Korea
Modeling the nonbonded interactions between electronically excited molecules and their environments is of great importance in theoretically studying systems with fluorescence and luminescence. Although the computational demand required for using molecular mechanics is much smaller than that needed for employing costly ab initio calculations, the associated accuracy is often not satisfactory for describing the excited molecules. The main problem is that the electronically excited systems normally have complex potential energy surfaces. Moreover, the electronic properties ofteh change drastically as the molecules travel on the surfaces. Here, we present a formalism for improving the description of nonbonded interactions between an electronically excited chromophore and its environment within the fixed point charge model. We introduce a diabatic electronic population matrix, which is analogous to the atomic partial charges in the adiabatic states. To obtain the electrostatic interaction energies of the adiabatic states, we first compute Coulombic responses of the diabatic states to the presence of external charges in the environment using the diabatic electronic population matrix, and then diagonalize the diabatic Hamiltonian. We demonstrate the performance of this formalism in comparison with QM/MM reference values toward calculating the electrostatic interaction energies in the solvated green fluorescent protein chromophore.