Intermolecular Interaction in the NH3鈥揌2 and H2O鈥揌2 Complexes by Molecular Beam Scattering Experiments: The Role of Charge Transfer

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• 作者：Fernando Pirani ; David Cappelletti ; Leonardo Belpassi ; Francesco Tarantelli
• 刊名：Journal of Physical Chemistry A
• 出版年：2013
• 出版时间：November 27, 2013
• 年：2013
• 卷：117
• 期：47
• 页码：12601-12607
• 全文大小：332K
• 年卷期：v.117,no.47(November 27, 2013)
• ISSN：1520-5215

文摘

New molecular beam scattering experiments are reported for the ammonia鈥揾ydrogen system recording with unprecedented resolution 鈥済lory鈥?quantum interferences in the total cross sections. Direct comparison with the analogous water鈥揾ydrogen complex, investigated under the same experimental conditions, highlights relevant differences in the intermolecular interaction affecting the observables. Analysis of the electronic charge displacement accompanying formation of both complexes, calculated using very accurate ab initio methods, helps to rationalize the experimental findings and unveils the selective and crucial role of charge transfer in driving water interactions and formation of a weak hydrogen bond.