Addition of water to Al5O4- determined by anion photoelectron spectroscopy and quantum chemical calculations.
作者： Ujjal Das , Krishnan Raghavachari , Caroline Chick Jarrold , None
DOI: 10.1063/1.1828043
关键词: Molecular physics 、 Atom 、 Ground state 、 Ion 、 Chemistry 、 Atomic electron transition 、 X-ray photoelectron spectroscopy 、 Crystallography 、 Electron affinity 、 Molecule 、 Density functional theory
摘要: The anion photoelectron spectra of Al5O4- and Al5O5H2- are presented interpreted within the context quantum chemical calculations on these species. Experimentally, electron affinities two molecules determined to be 3.50(5) eV 3.10(10) for bare hydrated cluster, respectively. show at least three electronic transitions crowded into a 1 energy window. Calculations predict highly symmetric near-planar structure with singlet ground state. neutral calculated most structurally similar state is predicted lie 0.15 above neutral. lowest isomer does not have significant Franck-Condon overlap anion. Dissociative addition water energetically favored over physisorption. +H(2)O product forms when adds central Al atom in -H migration one neighboring O atoms. Again, structures very different, PE spectrum represents higher-lying from structure.
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