Ab initiocalculations of the hydrogen bond
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چکیده
منابع مشابه
Ab initio calculations of the hydrogen bond
Recent x-ray Compton scattering experiments in ice have provided useful information about the quantum nature of the interaction between H2O monomers. The hydrogen bond is characterized by a certain amount of charge transfer which could be determined in a Compton experiment. We use ab initio simulations to investigate the hydrogen bond in H2O structures by calculating the Compton profile and rel...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2002
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.66.235101