Nuclear Quantum Effects Largely Influence Molecular Dissociation and Proton Transfer in Liquid Water under an Electric Field

2020 ◽  
Vol 11 (21) ◽  
pp. 8983-8988 ◽  
Author(s):  
Giuseppe Cassone
Keyword(s):  
Electric Field ◽  
Proton Transfer ◽  
Liquid Water ◽  
Quantum Effects ◽  
Molecular Dissociation ◽  
Nuclear Quantum Effects

scholarly journals Proton transfer in guanine–cytosine base pair analogues studied by NMR spectroscopy and PIMD simulations

2018 ◽  
Vol 212 ◽  
pp. 331-344 ◽  
Author(s):  
Radek Pohl ◽  
Ondřej Socha ◽  
Petr Slavíček ◽  
Michal Šála ◽  
Paul Hodgkinson ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Proton Transfer ◽  
Base Pair ◽  
Quantum Effects ◽  
Isotope Shifts ◽  
Unique Possibility ◽  
Nuclear Quantum Effects ◽  
Hydrogen Bonded

NMR isotope shifts provide a unique possibility to study the nuclear quantum effects of hydrogen-bonded nucleobases.

Molecular dissociation and proton transfer in aqueous methane solution under electric field.

2021 ◽  
Author(s):  
Giuseppe Cassone ◽  
Jiri Sponer ◽  
Franz Saija
Keyword(s):  
Solar System ◽  
Electric Field ◽  
Proton Transfer ◽  
Computational Studies ◽  
Molecular Dissociation ◽  
The Subject

Methane-water mixtures are ubiquitous in our Solar System and they have been the subject of a wide variety of experimental, theoretical, and computational studies aimed at understanding their behaviour under...

scholarly journals Nuclear quantum effects on the vibrational dynamics of liquid water

2018 ◽  
Vol 148 (10) ◽  
pp. 102328 ◽  
Author(s):  
Deepak Ojha ◽  
Andrés Henao ◽  
Thomas D. Kühne
Keyword(s):  
Liquid Water ◽  
Quantum Effects ◽  
Vibrational Dynamics ◽  
Nuclear Quantum Effects

scholarly journals Significance of nuclear quantum effects in hydrogen bonded molecular chains

2021 ◽  
Author(s):  
Ales Cahlik ◽  
Jack Hellerstedt ◽  
Jesus Mendieta-Moreno ◽  
Martin Švec ◽  
Vijai Santhini ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Mechanical Stability ◽  
Dominant Role ◽  
Zero Point ◽  
Quantum Effects ◽  
Molecular Networks ◽  
Hydrogen Bonded Systems ◽  
Low Dimensional ◽  
Nuclear Quantum Effects ◽  
Hydrogen Bonded

Abstract In hydrogen bonded systems, nuclear quantum effects such as zero-point motion and tunneling can significantly affect their material properties through underlying physical and chemical processes. Presently, direct observation of the influence of nuclear quantum effects on the strength of hydrogen bonds with resulting structural and electronic implications remains elusive, leaving opportunities for deeper understanding to harness their fascinating properties. We studied hydrogen-bonded one-dimensional quinonediimine molecular networks which may adopt two isomeric electronic configurations via proton transfer. Herein, we demonstrate that concerted proton transfer promotes a delocalization of π-electrons along the molecular chain, which enhances the cohesive energy between molecular units, increasing the mechanical stability of the chain and giving rise to new electronic in-gap states localized at the ends. These findings demonstrate the identification of a new class of isomeric hydrogen bonded molecular systems where nuclear quantum effects play a dominant role in establishing their chemical and physical properties. We anticipate that this work will open new research directions towards the control of mechanical and electronic properties of low-dimensional molecular materials via concerted proton tunneling.

scholarly journals Low-order many-body interactions determine the local structure of liquid water

2019 ◽  
Vol 10 (35) ◽  
pp. 8211-8218 ◽  
Author(s):  
Marc Riera ◽  
Eleftherios Lambros ◽  
Thuong T. Nguyen ◽  
Andreas W. Götz ◽  
Francesco Paesani
Keyword(s):  
Liquid Water ◽  
Local Structure ◽  
Quantum Effects ◽  
Many Body ◽  
Three Body ◽  
Many Body Interactions ◽  
Nuclear Quantum Effects ◽  
Structure Of Liquid ◽  
Low Order

Two-body and three-body energies, modulated by higher-body terms and nuclear quantum effects, determine the structure of liquid water and require sub-chemical accuracy that is achieved by the MB-pol model but not by existing DFT functionals.

Dynamical Collectivity and Nuclear Quantum Effects on the Intermolecular Stretching Mode of Liquid Water

2021 ◽  
Author(s):  
Keiichiro Shiraga ◽  
Yasuhiro Fujii ◽  
Akitoshi Koreeda ◽  
Koichiro Tanaka ◽  
Takashi Arikawa ◽  
...  
Keyword(s):  
Liquid Water ◽  
Quantum Effects ◽  
Nuclear Quantum Effects

scholarly journals Collective proton transfer in ordinary ice: local environments, temperature dependence and deuteration effects

2017 ◽  
Vol 19 (4) ◽  
pp. 2623-2635 ◽  
Author(s):  
Christof Drechsel-Grau ◽  
Dominik Marx
Keyword(s):  
Low Temperature ◽  
Proton Transfer ◽  
Temperature Dependence ◽  
Quantum Effects ◽  
Local Environments ◽  
Nuclear Quantum Effects

Ordinary ice at low temperature: what about collective nuclear quantum effects in its chiral six rings?

Sign in / Sign up

Export Citation Format

Share Document