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제108회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Gas-phase reaction of Os+ with CH3F: DFT and ab initio studies

등록일
2011년 8월 1일 14시 37분 21초
접수번호
1130
발표코드
Ⅱ-PHYS.P-163 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 <발표Ⅱ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
홍기룡, 김태규
부산대학교 화학과, Korea
The potential energy surfaces (PESs) corresponding to the reaction of Os+ with CH3F have been studied using density functional theory (DFT) and ab initio method to understand about reaction mechanisms and pathways. In addition, an intersystem crossing (ISC) point which plays crucial role in multistates reactivity (MSR) with different spin states (doublet, quartet, and sextet) is found using a multiconfigurational ab initio method. The primary reaction channels of the reaction of Os+ with CH3F are H2 elimination and HF elimination, both reaction pathways are exothermic. The molecular structures of intermediates and transition states were optimized at the PBE0 level for both H2 and HF elimination pathways. All transition states were identified by using the intrinsic reaction coordinate method. Furthermore single-point energy calculations by coupled cluster with single and double and perturbative triple excitations (CCSD(T)) method were carried out to compare the reaction energies with those of PBE0. According to the revealed mechanisms and the calculated potential energy surfaces, H2 elimination is the most favorable product channel which has a smallest barrier height. The results of this study were compared with the experimental observations.

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