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低能量电子辐照液体甲醇产生负离子团簇

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本文利用线形飞行时间质谱,在低能量电子与液体甲醇碰撞中探测到了负离子产物.利用量子化学计算,进一步确定负离子产物为氢键结合的分子团簇CH3OH·CH3O-和CH3OH·CH3OH·CH3O-,而且其单占据分子轨道表现为价层轨道特征.虽然CH3OH·CH3OH-和CH3OH·CH3OH·CH3OH-对应各自势能面的极小点,但能量上相比脱氢团簇不具有产生优势,且其单占据分子轨道具有显著的溶剂化电子特征.
Anionic Clusters Produced in Low-Energy Electron Irradiation of Methanol Liquid
In the low-energy electron impacts with a liquid beam of methanol,we detect the anionic yields us-ing a linear time-of-flight mass spectrometer.With help of quantum chemistry calculations,we further identify these anionic products as the hydrogen-bonding clusters,i.e.,CH3OH·CH3O-and CH3OH·CH3OH·CH3O-,and their singly occupied molecular orbitals show the valence-bound feature.In contrast,CH3OH·CH3OH-and CH3OH·CH3OH·CH3OH-are unfavored in energetics with respect to the dehydrogenated ones,although they also correspond to the minima on the po-tential energy surfaces.Furthermore,the singly occupied molecular orbitals of CH3OH·CH3OH-and CH3OH·CH3OH·CH3OH-indicate the typical feature of aqueous-sol-vated electron.

Anionic clusterLow-energy electronLiquid beam

陈子伟、李子渊、田善喜

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中国科学技术大学化学物理系,表界面化学与能源催化安徽省教育厅重点实验室,合肥 230026

中国科学技术大学合肥微尺度物质科学国家研究中心,合肥 230026

负离子团簇 低能量电子 液体束

国家自然科学基金

21625301

2024

化学物理学报(英文版)
中国物理学会

化学物理学报(英文版)

CSTPCDEI
影响因子:0.162
ISSN:1674-0068
年,卷(期):2024.37(1)