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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab initio molecular dynamics simulation of the energy-relaxation process of the protonated water dimer
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Ab initio molecular dynamics simulation of the energy-relaxation process of the protonated water dimer

机译：质子化水二聚体能量弛豫过程的从头算分子动力学模拟

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Relaxation processes of the energy-rich protonated water dimer H+(H2O)(2) were investigated by the ab initio molecular dynamics (AIMD) method. At first, the energy-rich H+(H2O)(2) was reproduced by simulating a collision reaction between the protonated water monomer H3O+ and H2O. Next it was collided with N-2 in order to observe the effects of intramolecular vibration redistribution and intermolecular energy transfer. Forty-eight AIMD simulations of the collision of H+(H2O)(2) with N-2 were performed by changing the initial orientation and the time interval between two collisions. It was revealed that the amount of energy transferred from H+(H2O)(2) to N-2 decreased the longer the time interval. The relationship between the intermolecular energy transfer and the vibrational states was examined with the use of an energy-transfer spectrogram (ETS), which is an analysis technique combining energy density analysis and short-time Fourier transform. The ETS demonstrates a characteristic vibrational mode for the energy transfer, which corresponds to the stretching of the hydrogen bond between H+(H2O)(2) and N-2 in an active complex.
机译：通过从头算分子动力学（AIMD）方法研究了能量丰富的质子化水二聚体H +（H2O）（2）的弛豫过程。首先，通过模拟质子化水单体H3O +和H2O之间的碰撞反应，来再生能量丰富的H +（H2O）（2）。接下来，它与N-2相撞，以观察分子内振动重新分布和分子间能量转移的影响。通过改变初始方向和两次碰撞之间的时间间隔，对H +（H2O）（2）与N-2的碰撞进行了48次AIMD模拟。结果表明，从H +（H2O）（2）传递到N-2的能量减少的时间间隔越长。分子间能量转移与振动状态之间的关系使用能量转移谱图（ETS）进行了研究，该技术是一种结合了能量密度分析和短时傅立叶变换的分析技术。 ETS演示了能量转移的典型振动模式，该模式对应于活性复合物中H +（H2O）（2）和N-2之间的氢键拉伸。

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