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Issue 9, 2015
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Proton transfer rates in ionized water clusters (H2O)n (n = 2–4)

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Abstract

A proton transfer process is usually dominant in several biological phenomena such as the energy relaxation of photo-excited DNA base pairs and a charge relay process in Ser-His-Glu. In the present study, the rates of proton transfer along a hydrogen bond in a water cluster cation have been investigated by means of a direct ab initio molecular dynamics (AIMD) method. Three basic clusters, water dimer, trimer and tetramer, (H2O)n (n = 2–4), were examined as the hydrogen bonded system. It was found that the rate of the first proton transfer is strongly dependent on the cluster sizes: average time scales of proton transfer for n = 2, 3, and 4 were 28, 15, and 10 fs, respectively, (MP2/6-311++G(d,p) level) suggesting that proton transfer reactions are very fast processes in the three clusters. The second proton transfer was found in n = 3 and 4 (the average time scales for n = 3 and 4 were 120 fs and 40 fs, respectively, after the ionization). The reaction mechanism was discussed on the basis of theoretical results.

Graphical abstract: Proton transfer rates in ionized water clusters (H2O)n (n = 2–4)

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Publication details

The article was received on 18 Nov 2014, accepted on 16 Dec 2014 and first published on 17 Dec 2014


Article type: Paper
DOI: 10.1039/C4RA14763D
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RSC Adv., 2015,5, 6945-6953

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    Proton transfer rates in ionized water clusters (H2O)n (n = 2–4)

    H. Tachikawa and T. Takada, RSC Adv., 2015, 5, 6945
    DOI: 10.1039/C4RA14763D

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