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제112회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Intermolecular energy flow and bond dissociation of vibrationally excited toluene in collisions with H2 and D2

2013년 8월 26일 10시 44분 05초
PHYS.P-273 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
10월 16일 (수요일) 16:00~19:00
저자 및
이종백*, Hyung Kyu Shin1
전남대학교 화학교육과, Korea
1Dept of Chem, Univ of Nevada, United States
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승인 1건

Energy transfer and bond dissociation of C-Hmethyl and C-Hring in excited toluene in the collision with H2 and D2 have been studied by use of classical trajectory procedures at 300 K. Energy lost by the vibrationally excited toluene to the ground-state H2/D2 is not large, but the amount increases with increasing vibrational excitation from 5000 and 40,000 cm-1. The principal energy transfer pathway is vibration to translation (V-T) in both systems. The vibration to vibration (V-V) step is important in toluene + D2, but plays a minor role in toluene + H2. When the incident molecule is also vibrationally excited, toluene loses energy to D2, whereas it gains energy from H2 instead. The overall extent of energy loss is greater in toluene + D2 than that in toluene-H2. The different efficiency of the energy transfer pathways in two collisions is mainly due to the near-resonant condition between D2 and C-H vibrations. Collision-induced dissociation of C-Hmethyl and C-Hring bonds occurs when highly excited toluene (55,000∼70,400 cm-1) interacts with the ground-state H2/D2. Dissociation probabilities are low (10-5∼10-2) but increase exponentially with rising vibrational excitation. Intramolecular energy flow between the excited C-H bonds occurring on a subpicosecond timescale is responsible for the bond dissociation.