Static and dynamic density functional investigation of hydrated beryllium dications

Marx, Dominik; Fois, Ettore; Parrinello, Michele

doi:10.1002/(sici)1097-461x(1996)57:4<655::aid-qua12>3.0.co;2-#

Cited by 21 publications

(18 citation statements)

References 28 publications

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“…For example, using typical quantum kinetic energies of the valence electrons and µ = 500 a.u., such correction amounts to the frequency blue-shifts with respect to ω CP of the order of about 5% for modes that involve significant hydrogen or oxygen motion. 64,65 In such case we miss other very important effect -quantization of nuclear motion. The results with this influence will be presented in subsection 3.4.…”

Section: Vibrational Spectramentioning

confidence: 99%

Car–Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Vitamin C with Analysis of Double Minimum Proton Potentials for Medium-Strong Hydrogen Bonds

et al. 2015

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We studied proton dynamics of a hydrogen bonds of the crystalline l-ascorbic acid. Our approach was based on the Car-Parrinello molecular dynamics. The focal point of our study was simulation of the infrared spectra of l-ascorbic acid associated with the O-H stretching modes that are very sensitive to the strength of hydrogen bonding. In the l-ascorbic acid there are four kinds of hydrogen bonds. We calculated their spectra by using anharmonic approximation and the time course of the dipole moment function as obtained from the Car-Parrinello simulation. The quantization of the nuclear motion of the protons was made to perform detailed analysis of strength and properties of hydrogen bonds. We presented double minimum proton potentials with small value of barriers for medium-strong hydrogen bonds. We have also shown the difference character of medium-strong hydrogen bonds compared to weaker hydrogen bonds in the l-ascorbic acid.

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Section: Vibrational Spectramentioning

confidence: 99%

Car–Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Vitamin C with Analysis of Double Minimum Proton Potentials for Medium-Strong Hydrogen Bonds

et al. 2015

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“…Be 2+ hydration has also been considered within the Car-Parrinello approach [10,11,12]. There a hexa-hydrate cluster quickly dissociated to give a tetrahydrate structure [10].…”

Section: Introductionmentioning

confidence: 99%

Quasi-chemical study of Be2+(aq) speciation

Asthagiri

Pratt

2003

Chemical Physics Letters

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“…Force-fields employing the hydratedion concept have been derived from ab initio calculations for Zn 2ϩ (aq) by Pappalardo and Marcos, 47 for Al 3ϩ (aq) by Wasserman et al, 48 and for aqueous Be 2ϩ , Mg 2ϩ , Al 3ϩ , and Cr 3ϩ by Martínez et al [49][50][51] Hydrated-ion potentials have also been derived empirically for Cr 3ϩ (aq) by Bleuzen et al 52 Recently it has also become possible to study the solvation of ions in water using the Car-Parrinello approach. Although the computational expense still prohibits long simulations of reasonably sized systems, a number of studies in the literature, for instance the studies of Be 2ϩ (aq) by Marx et al, 53 Li ϩ (aq) by Lyubartsev et al, 54 Cu 2ϩ (aq) by Pasquarello et al, 55 and Mg 2ϩ (aq) by Lightstone et al, 56 indicate that this approach has potential. The group of Rode et al has used a QM/MM approach in the MD simulations, where the area closest to the ion is treated using an ab initio method, while interactions further away from the ion are treated classically.…”

Section: Introductionmentioning

confidence: 99%

Effective three-body potentials for Li+(aq) and Mg2+(aq)

Spångberg

Hermansson

2003

The Journal of Chemical Physics

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Elucidating the role of many-body forces in liquid water. I. Simulations of water clusters on the VRT(ASP-W) potential surfaces A method for the extraction of effective three-body potential parameters from high-level ab initio cluster calculations is presented and compared to effective pair potentials extracted at the same level. Dilute Li ϩ (aq) and Mg 2ϩ (aq) solutions are used as test cases and long molecular-dynamics simulations using these newly developed potentials were performed. Resulting thermodynamical, structural, and dynamical properties are compared to experiment as well as to the empirical effective pair potentials of Å qvist. Moreover, a new time-saving method for the correction of cluster energies computed with a relatively cheap ab initio method, to yield expensive, high-level ab initio energies, is presented. The effective pair approach is shown to give inconsistent results when compared to the effective three-body potentials. The performance of three different charge compensation methods ͑uniform charge plasm, Bogusz net charge correction, and counter ions͒ is compared for a large number of different system sizes. For most properties studied here, the system-size dependence is found to be small for system sizes with 256 water molecules or more. However, for the self-diffusion coefficients, a 1/L dependence is found, i.e., a very large system-size dependence. A very simple method for correcting for this deficiency is proposed. The results for most properties are found to compare reasonably well to experiment when using the effective three-body potentials.

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Static and dynamic density functional investigation of hydrated beryllium dications

Cited by 21 publications

References 28 publications

Car–Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Vitamin C with Analysis of Double Minimum Proton Potentials for Medium-Strong Hydrogen Bonds

Car–Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Vitamin C with Analysis of Double Minimum Proton Potentials for Medium-Strong Hydrogen Bonds

Quasi-chemical study of Be2+(aq) speciation

Effective three-body potentials for Li+(aq) and Mg2+(aq)

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