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학술발표회초록보기

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제109회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Imaging vibrational wavefunctions : Single object scattering sampling method

등록일
2012년 2월 21일 10시 50분 34초
접수번호
1305
발표코드
PHYS.P-492 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 25일 (수요일) 18:00~21:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
기호성, 김경환, 이효철
KAIST 화학과, Korea
The reaction process of any chemical reactions involves transition states connecting the reactant to the product. However transition states have never been directly assessable due to its extremely low population and probability. For the same reason, vibrational wavefunctions of even a simple diatomic molecule have never been experimentally measured. By using computer simulations here we explore the possibility to image transition states and/or reconstruct vibrational wavefunctions by incorporating single molecule diffraction with ultrashort intense X-ray pulses, which can be provided by X-ray free-electron-lasers. The idea of single biomolecular imaging experiments using femtosecond X-ray pulses was already suggested in the motivation to overcome the X-ray radiation damage problem and to solve the three-dimensional structure of biological macromolecules. Our perspective is different in that we focus on capturing “rarely populated structures” such as transition states or sampling all structural space to reconstruct vibrational wavefunctions by single molecule diffraction of a small molecule whose structure in its global minimum is already well known.

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