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  • 02월 22일 16시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

The theoretical investigation of the low-lying electronic states of thiophenol and 4-fluorothiophenol

등록일
2008년 2월 14일 09시 22분 55초
접수번호
1224
발표코드
29P64포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 <발표Ⅴ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
최희철, 이윤섭
한국과학기술원 화학과,
The DFT method has shown that the in-plane structure of thiophenol is more stable than the out-of-plane one within 1 kcal/mol in energy while some of HF-based methods have given the opposite results. In this work, the geometry and energetic properties of the ground state of thiophenol are studied by using the CASSCF method with various basis sets and are compared with the B3LYP and CCSD(T) results. It is found that such a relative stability problem is vanished when cc-pVTZ or higher basis sets are used in CASSCF calculations. This means that the relative stability of thiophenol depends on the type of basis sets. The structural and spectroscopic properties of the low-lying excited states of thiophenol and 4-fluorothiophenol are also investigated by using the CASSCF method.

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