Nuclear quantum effects in water clusters: the role of the molecular flexibility

The Journal of Physical Chemistry. B
Briesta S GonzálezL M Sesé

Abstract

With the objective of establishing the importance of water flexibility in empirical models which explicitly include nuclear quantum effects, we have carried out path integral Monte Carlo simulations in water clusters with up to seven molecules. Two recently developed models have been used for comparison: the rigid TIP4PQ/2005 and the flexible q-TIP4P/F models, both inspired by the rigid TIP4P/2005 model. To obtain a starting configuration for our simulations, we have located the global minima for the rigid TIP4P/2005 and TIP4PQ/2005 models and for the flexible q-TIP4P/F model. All the structures are similar to those predicted by the rigid TIP4P potential showing that the charge distribution mainly determines the global minimum structure. For the flexible q-TIP4P/F model, we have studied the geometrical distortion upon isotopic substitution by studying tritiated water clusters. Our results show that tritiated water clusters exhibit an r(OT) distance shorter than the r(OH) distance in water clusters, not significant changes in the Phi(HOH) angle, and a lower average dipole moment than water clusters. We have also carried out classical simulations with the rigid TIP4PQ/2005 model showing that the rotational kinetic energy is great...Continue Reading

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Citations

Jul 17, 2010·The Journal of Chemical Physics·Julián Gelman-ConstantinHoracio R Corti
Sep 18, 2012·The Journal of Chemical Physics·Carlos P Herrero, Rafael Ramírez
Mar 10, 2011·The Journal of Chemical Physics·Carlos P Herrero, Rafael Ramírez
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May 6, 2010·The Journal of Chemical Physics·Kim Hyeon-Deuk, Koji Ando
Dec 16, 2011·The Journal of Chemical Physics·Miguel A González, José L F Abascal
Nov 12, 2013·The Journal of Chemical Physics·Pablo E VidelaD Laria
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Aug 30, 2013·Physical Chemistry Chemical Physics : PCCP·Carlos P Herrero, Rafael Ramírez
Aug 29, 2019·Physical Chemistry Chemical Physics : PCCP·Wan ZhaoYongjun Lü
Jul 18, 2012·Physical Chemistry Chemical Physics : PCCP·Ivan Gladich, Martina Roeselová
May 13, 2021·Nature Communications·Emanuele GrifoniMichele Parrinello
Nov 19, 2015·Journal of Chemical Theory and Computation·Javier Hernández-RojasEva Gonzalez Noya

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