Communication: Isotopic effects on tunneling motions in the water trimer
We present results of ring polymer molecular dynamics simulations that shed light on the effects of nuclear quantum fluctuations on tunneling motions in cyclic [H2O]3 and [D2O]3, at the representative temperature of T = 75 K. In particular, we focus attention on free energies associated with two key...
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v144_n6_p_Videla http://hdl.handle.net/20.500.12110/paper_00219606_v144_n6_p_Videla |
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paper:paper_00219606_v144_n6_p_Videla2023-06-08T14:44:27Z Communication: Isotopic effects on tunneling motions in the water trimer Videla, Pablo Ernesto Laria, Daniel Hector Dangling bonds Free energy Hydrogen bonds Molecules Quantum electronics Characteristic time Isotopic effects Molecular dynamics simulations Quantum fluctuation Transition state approximations Tunneling effects Tunneling motion Zero-point energies Molecular dynamics We present results of ring polymer molecular dynamics simulations that shed light on the effects of nuclear quantum fluctuations on tunneling motions in cyclic [H2O]3 and [D2O]3, at the representative temperature of T = 75 K. In particular, we focus attention on free energies associated with two key isomerization processes: The first one corresponds to flipping transitions of dangling OH bonds, between up and down positions with respect to the O-O-O plane of the cluster; the second involves the interchange between connecting and dangling hydrogen bond character of the H-atoms in a tagged water molecule. Zero point energy and tunneling effects lead to sensible reductions of the free energy barriers. Due to the lighter nature of the H nuclei, these modifications are more marked in [H2O]3 than in [D2O]3. Estimates of the characteristic time scales describing the flipping transitions are consistent with those predicted based on standard transition-state-approximation arguments. © 2016 AIP Publishing LLC. Fil:Videla, P.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Laria, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2016 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v144_n6_p_Videla http://hdl.handle.net/20.500.12110/paper_00219606_v144_n6_p_Videla |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Dangling bonds Free energy Hydrogen bonds Molecules Quantum electronics Characteristic time Isotopic effects Molecular dynamics simulations Quantum fluctuation Transition state approximations Tunneling effects Tunneling motion Zero-point energies Molecular dynamics |
| spellingShingle |
Dangling bonds Free energy Hydrogen bonds Molecules Quantum electronics Characteristic time Isotopic effects Molecular dynamics simulations Quantum fluctuation Transition state approximations Tunneling effects Tunneling motion Zero-point energies Molecular dynamics Videla, Pablo Ernesto Laria, Daniel Hector Communication: Isotopic effects on tunneling motions in the water trimer |
| topic_facet |
Dangling bonds Free energy Hydrogen bonds Molecules Quantum electronics Characteristic time Isotopic effects Molecular dynamics simulations Quantum fluctuation Transition state approximations Tunneling effects Tunneling motion Zero-point energies Molecular dynamics |
| description |
We present results of ring polymer molecular dynamics simulations that shed light on the effects of nuclear quantum fluctuations on tunneling motions in cyclic [H2O]3 and [D2O]3, at the representative temperature of T = 75 K. In particular, we focus attention on free energies associated with two key isomerization processes: The first one corresponds to flipping transitions of dangling OH bonds, between up and down positions with respect to the O-O-O plane of the cluster; the second involves the interchange between connecting and dangling hydrogen bond character of the H-atoms in a tagged water molecule. Zero point energy and tunneling effects lead to sensible reductions of the free energy barriers. Due to the lighter nature of the H nuclei, these modifications are more marked in [H2O]3 than in [D2O]3. Estimates of the characteristic time scales describing the flipping transitions are consistent with those predicted based on standard transition-state-approximation arguments. © 2016 AIP Publishing LLC. |
| author |
Videla, Pablo Ernesto Laria, Daniel Hector |
| author_facet |
Videla, Pablo Ernesto Laria, Daniel Hector |
| author_sort |
Videla, Pablo Ernesto |
| title |
Communication: Isotopic effects on tunneling motions in the water trimer |
| title_short |
Communication: Isotopic effects on tunneling motions in the water trimer |
| title_full |
Communication: Isotopic effects on tunneling motions in the water trimer |
| title_fullStr |
Communication: Isotopic effects on tunneling motions in the water trimer |
| title_full_unstemmed |
Communication: Isotopic effects on tunneling motions in the water trimer |
| title_sort |
communication: isotopic effects on tunneling motions in the water trimer |
| publishDate |
2016 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v144_n6_p_Videla http://hdl.handle.net/20.500.12110/paper_00219606_v144_n6_p_Videla |
| work_keys_str_mv |
AT videlapabloernesto communicationisotopiceffectsontunnelingmotionsinthewatertrimer AT lariadanielhector communicationisotopiceffectsontunnelingmotionsinthewatertrimer |
| _version_ |
1768542066741084160 |