Hydrogen-Bond Defect in the Structure of Ice Ih

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F10%3A00023316" target="_blank" >RIV/60461373:22340/10:00023316 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Hydrogen-Bond Defect in the Structure of Ice Ih

Original language description

We study the previously reported 5 + 7 defect in the structure of hydrogen bonds in water ice Ih. This defect appears in simulations with TIP4P water models, and it has not been clear whether it is an artifact of the model. We found that the TIP4P/2005 and TIP4P/ice models predict the probability of the 5 + 7 defect to be 10 -5 (per water molecule), whereas the NE6 (six-site Nada-Eerden) model predicts it to be less than 10 -10. The DFT/BHandHLYP and MP2 quantum chemical calculations suggest that the defect is real and its probability is around 4x10 -8 to 2x10 -9.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2010

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

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Volume of the periodical

114

Issue of the periodical within the volume

48

Country of publishing house

US - UNITED STATES

Number of pages

5

Pages from-to

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UT code for WoS article

000284738900028

EID of the result in the Scopus database

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