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[[alternative]]The Study of Energy Transfer in Krypton-Azulene Collisions

By [[author]]沈盈宏, [[author]]Shen Ying-Hong, 沈盈宏 and Shen Ying-Hong


[[abstract]]In this thesis, the energy transfer between highly vibrationally excited azulene (Az, C10H8) and krypton atoms is studied using classical trajectory simulations. Recently, this system has been studied experimentally at the single collision level by the group of Prof. C. K. Ni using the crossed molecular beam technique. From their experimental observations, they concluded a 0.3%-1% of energy transfer collisions were supercollisions at three collisions energies, namely 170, 480, and 710 cm-1. Supercollisions give rise to anomalously large amounts of energy transfer. Even though this percentage is low, the effect of supercollisions on properties, such as the reaction rates is large. Therefore, it is of great interest to understand the mechanism of supercollision in this system. In order to appropriately simulate the collision, we constructed the intermolecular potential energy surface (PES) between Kr and Az using results from the MP2/6-31G** calculation. As for the intramolecular interactions governing the energy flow within the Az molecule we used a potential reported in the literature, which reproduce spectroscopical data. From the detailed examination of the calculation results, three kinds of mechanism for the supercollision became apparent: the complex mechanism, the double hit mechanism and the single hit mechanism. In addition, our results show that a complex forming mechanism is as important as the other mechanisms at low collision energies, while at high energies the percentage of supercollisions coming from this mechanism decreases greatly.

Topics: 模擬, 位能面, 碰撞能量, classical trajectory simulation, azulene, Kr, supercollision, potential energy surface, MP2, [[classification]]39
Year: 2010
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