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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Chemical Dynamics Simulations of Intermolecular Energy Transfer: Azulene + N-2 Collisions
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Chemical Dynamics Simulations of Intermolecular Energy Transfer: Azulene + N-2 Collisions

机译：分子间能量转移的化学动力学模拟：Azulene + N-2碰撞

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摘要

Chemical dynamics simulations were performed to investigate collisional energy transfer from highly vibrationally excited azulene (Az*) in a N-2 bath. The intermolecular potential between Az and N-2, used for the simulations, was determined from MP2/6-31+G* ab initio calculations. Az* is prepared with an 87.5 kcal/mol excitation energy by using quantum micro canonical sampling, including its 95.7 kcal/mol zero-point energy. The average energy of Az* versus time, obtained from the simulations, shows different rates of Az* deactivation depending on the N-2 bath density. Using the N-2 bath density and Lennard-Jones collision number, the average energy transfer per collision was obtained for Az* as it is collisionally relaxed. By comparing versus the bath density, the single collision limiting density was found for energy transfer. The resulting , for an 87.5 kcal/mol excitation energy, is 0.30 +/- 0.01 and 0.32 +/- 0.01 kcal/mol for harmonic and anharmonic Az potentials, respectively. For comparison, the experimental value is 0.57 +/- 0.11 kcal/mol. During Az* relaxation there is no appreciable energy transfer to Az translation and rotation, and the energy transfer is to the N-2 bath.
机译：进行了化学动力学模拟，以研究N-2浴中高振动激发的a（Az *）的碰撞能量转移。用于模拟的Az和N-2之间的分子间电势是根据MP2 / 6-31 + G *从头算算得出的。通过使用量子微规范采样（包括其95.7 kcal / mol的零点能量），以87.5 kcal / mol的激发能制备Az *。从模拟中获得的Az *相对于时间的平均能量显示出取决于N-2熔池密度的Az *失活速率不同。使用N-2浴密度和Lennard-Jones碰撞数，当碰撞被放松时，Az *获得了每次碰撞的平均能量转移。通过比较Delta E-c与熔池密度，发现了单个碰撞极限密度用于能量转移。对于87.5kcal / mol的激发能，所得的<ΔE-c>对于谐波和非谐波Az电位分别为0.30 +/- 0.01和0.32 +/- 0.01kcal / mol。为了比较，实验值为0.57 +/- 0.11kcal / mol。在Az *弛豫期间，没有明显的能量转移到Az平移和旋转，并且能量转移到N-2浴。

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