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  • 09월 06일 15시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제112회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Reduction potential of hydrated 3d transition metal ions

2013년 9월 5일 15시 07분 13초
PHYS.P-427 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
10월 16일 (수요일) 16:00~19:00
저자 및
김형준, 이윤섭*
한국과학기술원(KAIST) 화학과, Korea
Reduction potential of transition metal complexes is a fundamental research area of a battery field. It is hard to calculate reduction potential using computational quantum chemistry due to the complexity of the hydrated system. Not only the presence of a metal ion but also solvent molecules surrounding the solute atoms make the theoretical simulation more difficult. It is required to ionization potential ( IP ) of gas phase and solvation energy. Even though an atomic number of 3d transition metal atom is not very big, the relativistic effect for these atoms is not negligible. Coupled-cluster single, double and perturbative triple ( CCSD(T) ) is employed to give accurate gas phase IP with Douglas-Kroll 2nd order Hamiltonian. Very large basis sets, aug-cc-pwcv5z, is used to eliminate from the deficiency of basis sets. In this study we include solvent molecules up to the 2nd solvation shell containing 18 water molecules. The inclusion of only first solvation shell of six water molecules is not enough to consider the environmental effect. The geometry of hydrated metal ions by 18 water molecules is optimized B3LYP/6-31+G*. The solvation energy is obtained using CAM-B3LYP/6-311++G** basis sets on the geometry based on the previous calculation. It gives relatively large error of 10kcal/mol but the amount of error is similar for both ions. It is canceled out during the calculation of reduction potential. Mean absolute error of less than 0.2 is obtained.