scholarly journals The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice

2019 ◽  
Vol 151 (14) ◽  
pp. 144503
Author(s):  
Samuel J. Buxton ◽  
David Quigley ◽  
Scott Habershon
Keyword(s):  
Relative Stability ◽  
Quantum Effects ◽  
Nuclear Quantum Effects

scholarly journals Gas phase vibrational spectroscopy of the protonated water pentamer: the role of isomers and nuclear quantum effects

2016 ◽  
Vol 18 (38) ◽  
pp. 26743-26754 ◽  
Author(s):  
Matias R. Fagiani ◽  
Harald Knorke ◽  
Tim K. Esser ◽  
Nadja Heine ◽  
Conrad T. Wolke ◽  
...  
Keyword(s):  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
Ion Trap ◽  
Quantum Effects ◽  
Nuclear Quantum Effects

We use cryogenic ion trap vibrational spectroscopy to study the structure of the protonated water pentamer, H+(H2O)5, and its fully deuterated isotopologue, D+(D2O)5.

scholarly journals Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

2018 ◽  
Vol 148 (10) ◽  
pp. 102320 ◽  
Author(s):  
Yair Litman ◽  
Davide Donadio ◽  
Michele Ceriotti ◽  
Mariana Rossi
Keyword(s):  
Finite Temperature ◽  
Decisive Role ◽  
Quantum Effects ◽  
Water Dissociation ◽  
Nuclear Quantum Effects

Nuclear Quantum Effects in Water Clusters: The Role of the Molecular Flexibility

2010 ◽  
Vol 114 (7) ◽  
pp. 2484-2492 ◽  
Author(s):  
Briesta S. González ◽  
Eva G. Noya ◽  
Carlos Vega ◽  
Luis M. Sesé
Keyword(s):  
Water Clusters ◽  
Quantum Effects ◽  
Molecular Flexibility ◽  
Nuclear Quantum Effects

scholarly journals Hydrogen adsorption in metal-organic frameworks: The role of nuclear quantum effects

2014 ◽  
Vol 141 (6) ◽  
pp. 064708 ◽  
Author(s):  
Mohammad Wahiduzzaman ◽  
Christian F. J. Walther ◽  
Thomas Heine
Keyword(s):  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Quantum Effects ◽  
Metal Organic ◽  
Nuclear Quantum Effects

scholarly journals Sensitivity of Intra- and Intermolecular Interactions of Benzo[h]quinoline from Car–Parrinello Molecular Dynamics and Electronic Structure Inspection

2021 ◽  
Vol 22 (10) ◽  
pp. 5220
Author(s):  
Jarosław J. Panek ◽  
Joanna Zasada ◽  
Bartłomiej M. Szyja ◽  
Beata Kizior ◽  
Aneta Jezierska
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Quantum Effects ◽  
Potential Of Mean Force ◽  
Probability Density Distribution ◽  
Donor And Acceptor ◽  
Nuclear Quantum Effects ◽  
Vibrational Features

The O-H...N and O-H...O hydrogen bonds were investigated in 10-hydroxybenzo[h]quinoline (HBQ) and benzo[h]quinoline-2-methylresorcinol complex in vacuo, solvent and crystalline phases. The chosen systems contain analogous donor and acceptor moieties but differently coupled (intra- versus intermolecularly). Car–Parrinello molecular dynamics (CPMD) was employed to shed light onto principle components of interactions responsible for the self-assembly. It was applied to study the dynamics of the hydrogen bonds and vibrational features as well as to provide initial geometries for incorporation of quantum effects and electronic structure studies. The vibrational features were revealed using Fourier transformation of the autocorrelation function of atomic velocity and by inclusion of nuclear quantum effects on the O-H stretching solving vibrational Schrödinger equation a posteriori. The potential of mean force (Pmf) was computed for the whole trajectory to derive the probability density distribution and for the O-H stretching mode from the proton vibrational eigenfunctions and eigenvalues incorporating statistical sampling and nuclear quantum effects. The electronic structure changes of the benzo[h]quinoline-2-methylresorcinol dimer and trimers were studied based on Constrained Density Functional Theory (CDFT) whereas the Electron Localization Function (ELF) method was applied for all systems. It was found that the bridged proton is localized on the donor side in both investigated systems in vacuo. The crystalline phase simulations indicated bridged proton-sharing and transfer events in HBQ. These effects are even more pronounced when nuclear quantization is taken into account, and the quantized Pmf allows the proton to sample the acceptor area more efficiently. The CDFT indicated the charge depletion at the bridged proton for the analyzed dimer and trimers in solvent. The ELF analysis showed the presence of the isolated proton (a signature of the strongest hydrogen bonds) only in some parts of the HBQ crystal simulation. The collected data underline the importance of the intramolecular coupling between the donor and acceptor moieties.

scholarly journals Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Huziel E. Sauceda ◽  
Valentin Vassilev-Galindo ◽  
Stefan Chmiela ◽  
Klaus-Robert Müller ◽  
Alexandre Tkatchenko
Keyword(s):  
Finite Temperature ◽  
Electrostatic Interactions ◽  
Zero Point ◽  
Quantum Effects ◽  
Van Der Waals Interactions ◽  
Interatomic Distances ◽  
Point Energy ◽  
Molecular Bond ◽  
Energy Surfaces ◽  
Nuclear Quantum Effects

AbstractNuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often enhance electronic interactions and, in turn, can result in dynamical molecular stabilization at finite temperature. The underlying physical mechanism promoted by NQE depends on the particular interaction under consideration. First, the effective reduction of interatomic distances between functional groups within a molecule can enhance the n → π* interaction by increasing the overlap between molecular orbitals or by strengthening electrostatic interactions between neighboring charge densities. Second, NQE can localize methyl rotors by temporarily changing molecular bond orders and leading to the emergence of localized transient rotor states. Third, for noncovalent van der Waals interactions the strengthening comes from the increase of the polarizability given the expanded average interatomic distances induced by NQE. The implications of these boosted interactions include counterintuitive hydroxyl–hydroxyl bonding, hindered methyl rotor dynamics, and molecular stiffening which generates smoother free-energy surfaces. Our findings yield new insights into the versatile role of nuclear quantum fluctuations in molecules and materials.

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