Ab initio investigation of water clusters (H2O)n (n = 2–34)

Qian, Ping; Song, Wei; Lu, Linan; Zhong‐zhi, Yang

doi:10.1002/qua.22341

Cited by 45 publications

(27 citation statements)

References 75 publications

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“…Dipole moments and orbital energy distribution (projected density of states) of the individual water molecules in these clusters were obtained with the same analysis methods as for the liquid water snapshots. The initial cluster geometries were taken from Qian et al [36].…”

Section: Property Calculationsmentioning

confidence: 99%

Effects of H-bond asymmetry on the electronic properties of liquid water – An AIMD analysis

Bakó

Daru

Pothoczki

et al. 2019

Journal of Molecular Liquids

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Three molecular electronic properties (local electronic density of states, molecular dipole moment distribution of the Bader and Wannier types, and net molecular charges) were examined from the collected water trajectories from ab initio molecular dynamics simulations of liquid water at 300 and 350 K using the BLYP-D3 functional. All three molecular electronic properties are found to be sensitive not only to the number of H-bonded neighbours surrounding the molecule but also the nature of the asymmetry of the coordination. That this is the case for the electronic DOS is known from the literature but here we compare the three properties and find that the electronic DOS and the net molecular charge are more affected by the asymmetry than bythe number of H-bonded neighbours. The reverse is true for the dipole moment. Moreover, we consistently find that for all three properties, a 3-coordinated water molecule is more perturbed by accepting two H-bonds and donating 1.

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Section: Property Calculationsmentioning

confidence: 99%

Effects of H-bond asymmetry on the electronic properties of liquid water – An AIMD analysis

Bakó

Daru

Pothoczki

et al. 2019

Journal of Molecular Liquids

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“…Their structure has been taken from the literature 45 and the geometries were reoptimized with the DFT functional and basis set indicated above. They are depicted on Figure 1; the actual Cartesian coordinates are given in the Supplementary material.…”

Section: The Calculationsmentioning

confidence: 99%

On Dipole Moments and Hydrogen Bond Identification in Water Clusters

Bakó

Mayer

2016

J. Phys. Chem. A

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It is demonstrated that the localized orbitals calculated for a water cluster have small delocalization tails along the hydrogen bonds, that are crucial in determining the resulting dipole moments of the system. (By cutting them, one gets much smaller dipole moments for the individual monomers-close to the values one obtains by using a Badertype analysis.) This means that the individual water monomers can be delimited only in a quite fuzzy manner, and the electronic charge density in a given point cannot be assigned completely to that or another molecule. Thus one arrives to the brink of breaking the concept of a water cluster consisting of individual molecules. The analysis of the tails of the localized orbitals can also be used to identify the pairs of water molecules actually forming hydrogen bonds. *

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“…Such water monomers could be named centrally for-coordinated water (C4CW). Previous studies have reported the structure of larger water clusters [125][126][127][128][129][130]. For n > 6 cases, all the water monomers would form the surface of the cluster, until it comes n = 17 or more, when stable structures with odd-numbered molecules are C4CW clusters.…”

Section: Electronic Delocalization In H-bond Systemsmentioning

confidence: 99%

The electron density delocalization of hydrogen bond systems

Zhang

Jiang

et al. 2018

Advances in Physics: X

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Recent experimental and theoretical researches have gradually proved that hydrogen bond (H-bond) interactions are not simple traditionally considered electrostatic interaction. Instead, they involve electron density delocalization. In this work, we outline the studies of electronic structures of the H-bond systems in water systems and biological organic molecules systems. Theoretical researches based on the first-principles method have found important evidences for electron density delocalization in H-bond region. Topological analysis based on natural bond orbital (NBO) analysis proves that during the formation of the H-bonds, electrons transfer from B orbitals to A-H antibond orbitals. Energy decomposition analyses revealed that the delocalized electronic structures show strong relations with orbital interactions. Moreover, penetrating molecular orbitals (MOs) are proved to contribute to the electron density delocalization of the H-bonds, and the quantitative contributions for such MOs could be obtained with the electronic density projected integral (EDPI) method. The electronic delocalization and the corresponding penetrating MOs could be visualized in water clusters, based on the firstprinciples method. These researches open a new sight for understanding the electronic structures of H-bonds from atomic level, and even contribute to further controlling proton tunneling as well as charge and energy transfer processes.

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Ab initio investigation of water clusters (H₂O)_n (n = 2–34)

Cited by 45 publications

References 75 publications

Effects of H-bond asymmetry on the electronic properties of liquid water – An AIMD analysis

Effects of H-bond asymmetry on the electronic properties of liquid water – An AIMD analysis

On Dipole Moments and Hydrogen Bond Identification in Water Clusters

The electron density delocalization of hydrogen bond systems

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