지원사업
학술연구/단체지원/교육 등 연구자 활동을 지속하도록 DBpia가 지원하고 있어요.
커뮤니티
연구자들이 자신의 연구와 전문성을 널리 알리고, 새로운 협력의 기회를 만들 수 있는 네트워킹 공간이에요.
초록· 키워드
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The present study uses quasi-classical trajectory procedures to examine the vibrational relaxation and dissociation of the methyl and ring C–H bonds in excited methylpyrazine (MP) during collision with either N₂ or O₂. The energy-loss (–ΔE) of the excited MP is calculated as the total vibrational energy (E<SUB>T</SUB>) of MP is increased in the range of 5,000 to 40,000cm<SUP> –1</SUP>. The results indicate that the collision-induced vibrational relaxation of MP is not large, increasing gradually with increasing E<SUB>T</SUB> between 5,000 and 30,000 cm<SUP>–1</SUP>, but then decreasing with the further increase in E<SUB>T</SUB>. In both N₂ and O₂ collisions, the vibrational relaxation of MP occurs mainly via the vibration-to-translation (V→T) and vibration-to-vibration (V→V) energy transfer pathways, while the vibration-to-rotation (V→R) energy transfer pathway is negligible. In both collision systems, the V→T transfer shows a similar pattern and amount of energy loss in the E<SUB>T</SUB> range of 5,000 to 40,000cm<SUP>–1</SUP>, whereas the pattern and amount of energy transfer via the V→V pathway differs significantly between two collision systems. The collision-induced dissociation of the C–Hmethyl or C–Hring bond occurs when highly excited MP (65,000–72,000 cm<SUP>–1</SUP>) interacts with the ground-state N₂ or O₂. Here, the dissociation probability is low (10–4–10–1), but increases exponentially with increasing vibrational excitation. This can be interpreted as the intermolecular interaction below E<SUB>T</SUB> = 71,000 cm<SUP>−1</SUP>. By contrast, the bond dissociation above E<SUB>T</SUB> = 71,000 cm<SUP>−1</SUP> is due to the intramolecular energy flow between the excited C–H bonds. The probability of C–H<SUB>methyl</SUB> dissociation is higher than that of C–H<SUB>ring</SUB> dissociation.
목차
ABSTRACT
INTRODUCTION
INTERACTION MODEL AND ENERGIES
RESULTS AND DISCUSSION
CONCLUSIONS
REFERENCES
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