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  • 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.
  • 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. (en)
Title
  • Hydrogen-Bond Defect in the Structure of Ice Ih
  • Hydrogen-Bond Defect in the Structure of Ice Ih (en)
skos:prefLabel
  • Hydrogen-Bond Defect in the Structure of Ice Ih
  • Hydrogen-Bond Defect in the Structure of Ice Ih (en)
skos:notation
  • RIV/60461373:22340/10:00023316!RIV11-GA0-22340___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GAP208/10/1724), P(LC512)
http://linked.open...iv/cisloPeriodika
  • 48
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...dnocenehoVysledku
  • 262483
http://linked.open...ai/riv/idVysledku
  • RIV/60461373:22340/10:00023316
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • ice; hexagonal ice; ice Ih; model YIP4P; model Nada-Eerden; 5+7 defect; moleclar dynamics; simulations; DFT/BHandHLYP; MP2 (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [D3B9FF9B2487]
http://linked.open...i/riv/nazevZdroje
  • Journal of Physical Chemistry C
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 114
http://linked.open...iv/tvurceVysledku
  • Kolafa, Jiří
  • Ončák, Milan
http://linked.open...ain/vavai/riv/wos
  • 000284738900028
issn
  • 1932-7447
number of pages
http://localhost/t...ganizacniJednotka
  • 22340
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