Quantum confinement in hydrogen bond
نویسندگان
چکیده
منابع مشابه
Quantum nature of the hydrogen bond
Hydrogen bonds are weak, generally intermolecular bonds, which hold much of soft matter together as well as the condensed phases of water, network liquids, and many ferroelectric crystals. The small mass of hydrogen means that they are inherently quantum mechanical in nature, and effects such as zero-point motion and tunneling must be considered, though all too often these effects are not consi...
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Understanding the origins and the fundamental nature of the chemical bond has been a central focus of chemists for decades. A chemical bond that has received considerable attention due to its importance in biological phenomena and in the relations between gas and condensed phases is the hydrogen bond, typically a relatively weak interaction involving an electronegative donor X, a hydrogen, and ...
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The hydrogen bond (HB) is central to our understanding of the properties of water. However, despite intense theoretical and experimental study, it continues to hold some surprises. Here, we show from an analysis of ab initio simulations that take proper account of nuclear quantum effects that the hydrogen-bonded protons in liquid water experience significant excursions in the direction of the a...
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We present a Quantum Monte Carlo study of the dissociation energy and the dispersion curve of the water dimer, a prototype of hydrogen bonded system. Our calculations are based on a wave function which is a modern and fully correlated implementation of the Pauling's valence bond idea: the Jastrow Antisymmetrised Geminal Power (JAGP) [Casula et al. J. Chem. Phys. 2003, 119, 6500-6511]. With this...
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To understand anomalous energetics and dynamics in water, nuclear quantum effects such as zero-point energy and delocalization of wave packets(WPs) representing water hydrogen atoms should be essential. However, since quantum calculations of many-body dynamics are highly complicated in general, none has yet directly viewed the quantum WP dynamics of hydrogen atoms in liquid water. Our semiquant...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2015
ISSN: 0020-7608
DOI: 10.1002/qua.24894