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Dissociative electron attachments to ethanol and acetaldehyde: A combined experimental and simulation study

机译:解离电子对乙醇和乙醛的附着:组合的实验和模拟研究

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Dissociation dynamics of the temporary negative ions of ethanol and acetaldehyde formed by the low-energy electron attachments is investigated by using the anion velocity map imaging technique and ab initio molecular dynamics simulations. The momentum images of the dominant fragments O-/OH- and CH3- are recorded, indicating the low kinetic energies of O-/OH- for ethanol while the low and high kinetic energy distributions of O- ions for acetaldehyde. The CH3- image for acetaldehyde also shows the low kinetic energy. With help of the dynamics simulations, the fragmentation processes are qualitatively clarified. A new cascade dissociation pathway to produce the slow O- ion via the dehydrogenated intermediate, CH3CHO- (acetaldehyde anion), is proposed for the dissociative electron attachment to ethanol. After the electron attachment to acetaldehyde molecule, the slow CH3- is produced quickly in the two-body dissociation with the internal energy redistributions in different aspects before bond cleavages. (C) 2015 AIP Publishing LLC.
机译:通过使用阴离子速度图成像技术和从头算分子动力学模拟,研究了由低能电子附着形成的乙醇和乙醛临时负离子的离解动力学。记录了主要片段O- / OH-和CH3-的动量图像,表明乙醇的O- / OH-动能低,而乙醛的O-离子动能分布低和高。乙醛的CH3-图像也显示出较低的动能。借助动力学模拟,定性阐明了碎片化过程。提出了通过脱氢中间体CH3CHO-(乙醛阴离子)产生慢O-离子的新级联离解途径,用于电子与乙醇的离解。电子附着于乙醛分子后,缓慢的CH3-在两体解离中迅速产生,并在键断裂之前在不同方面内部能量重新分布。 (C)2015 AIP Publishing LLC。

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