4.6 Article

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

Journal

RSC ADVANCES
Volume 5, Issue 9, Pages 6945-6953

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/c4ra14763d

Keywords

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Funding

  1. JSPS KAKENHI Grant [24550001]
  2. MEXT KAKENHI Grant [25108004]
  3. Grants-in-Aid for Scientific Research [25108004, 24550001, 15K05371] Funding Source: KAKEN

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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.

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