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제109회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Computational analysis of vibronic spectra in small molecules using Franck-Condon factor and nuclear overlap integral calculations

등록일
2012년 2월 16일 15시 00분 45초
접수번호
0980
발표코드
PHYS.P-448 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 25일 (수요일) 18:00~21:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
이지혜, 김재한, 조수경1, 권찬호, 김홍래, 황현석
강원대학교 화학과, Korea
1국방과학연구소 4-2부, Korea
S1←S0 spectra of 2-methylpyrazine and D0←S0 spectra of acetone are obtained from Franck-Condon (FC) factor and nuclear overlap integral calculations through vibrational analysis. Vibrational analysis has been performed by calculating the vibrational frequencies in the electronic ground state (S0) of 2-methylpyrazine and acetone, the first electronic excited state (S1) of 2-methylpyrazine, and the cation ground state (D0) of acetone. Vibrational frequencies and potential energy surface (PES) were calculated at the (TD)B3LYP/cc-pVTZ for 2-methylpyrazine, and the B3LYP/cc-pVTZ levels for acetone. The one dimensional PES for 2-methylpyrazine was obtained as a function of the torsional angle of the methyl group in the S1 state, while the two dimensional PES for acetone was obtained as a function of the torsional angles of the two methyl groups in the D0. The effects of frequency shifts, displacements, and Duschinsky rotations on the spectra are discussed. Several issues in comparison with experimental results are also addressed.

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