On the quantum nature of the shared proton in hydrogen bonds

Science

Volumn 275, Issue 5301, 1997, Pages 817-820

  Tuckerman, Mark E ^a   Marx, Dominik ^b   Klein, Michael L ^a   Parrinello, Michele ^b  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

^b MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

PROTON; WATER;

ARTICLE; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM CHEMISTRY; TEMPERATURE;

EID: 0031034836     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.275.5301.817     Document Type: Article

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33. + at 150 K using the local density approximation of density functional theory. The local density approximation is commonly known to give an unsatisfactory description of hydrogen bonding, as manifested in unrealistically short bond lengths (17).
34. + at 150 K using the local density approximation of density functional theory. The local density approximation is commonly known to give an unsatisfactory description of hydrogen bonding, as manifested in unrealistically short bond lengths (17).
35. + at 150 K using the local density approximation of density functional theory. The local density approximation is commonly known to give an unsatisfactory description of hydrogen bonding, as manifested in unrealistically short bond lengths (17).
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52. -, respectively. The corresponding classical runs contained roughly twice as many time steps as the quantum runs. In all cases, a time step of 0.17 fs was used.
53. -, respectively. The corresponding classical runs contained roughly twice as many time steps as the quantum runs. In all cases, a time step of 0.17 fs was used.
54. -, respectively. The corresponding classical runs contained roughly twice as many time steps as the quantum runs. In all cases, a time step of 0.17 fs was used.
55. -, respectively. The corresponding classical runs contained roughly twice as many time steps as the quantum runs. In all cases, a time step of 0.17 fs was used.
56. + complexes show strikingly similar characteristics at 300 K, with the quantum fluctuations resulting in slightly broader distributions, as expected.
57. OaH*Ob = 178°. For notation see (23).
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59. M.E.T. and M.L.K. would like to acknowledge support from NSF grants ASC95-04076 and CHE96-20317, and D.M. is grateful to T. Haymet for stimulating discussions. All calculations were performed either on site at the Center for Molecular Modeling or at the Cornell and Maui supercomputing centers on the IBM SP2 parallel machines.