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  • 09월 10일 16시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제124회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Development of MATLAB Code for Calculating Reorganization Energy of Benzene and Anthracene Molecules from Their Optimized Geometries in Cartesian Coordinates

등록일
2019년 8월 19일 17시 33분 17초
접수번호
0426
발표코드
PHYS.P-145 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 17일 (목요일) 11:00~12:30
발표형식
포스터
발표분야
Physical Chemistry
저자 및
공동저자
Hyeok Yun, Young-Hwa Choi, Hyun-Dam Jeong*
Department of Chemistry, Chonnam National University, Korea

We have developed a MATLAB code to calculate electron/hole hopping reorganization energies of molecules from their force constant matrices and optimized geometries in Cartesian coordinates in Gaussian output files. The reorganization energy can be calculated as the sum of vibrational potential energies, in harmonic oscillator approximation, corresponding to displacements along normal mode vectors. In order to extract vibrational modes and angular frequencies of a molecule, we first solved eigenvalue problem of its mass-weighted force constant matrix. We then translated atoms’ position for its center of mass to be the origin and aligned its molecule-body axes to its principal axes. Under the assumption that its principal axes are kept fixed before and after charge transfer, we calculated the displacements of neutral and charged states along their normal mode vectors. Optimized geometries and force constant matrices of neutral and charged states were calculated with Gaussian 03W and Gaussian 16W packages, where DFT-B3LYP method and 6-31G(d,p) basis were used.

References:
1. A. Klimkans, S. Larsson, Chemical Physics 1994, 189, 25
2. Y. H. Park, Y. H. Kim, S. K. Kwon, I. S. Koo, K. Yang, Bull. Korean Chem. Soc. 2010, 31, 1649


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