☆ 4.7 Article

Temperature dependence on the structure of Zundel cation and its isotopomers

JOURNAL OF CHEMICAL PHYSICS (2013)

Journal

JOURNAL OF CHEMICAL PHYSICS

Volume 138, Issue 18, Pages -

Publisher

AMER INST PHYSICS

DOI: 10.1063/1.4803655

Keywords

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Categories

Chemistry, Physical Physics, Atomic, Molecular & Chemical

Funding

Ministry of Education, Culture, Sports, Science and Technology, Japan [22018024, 23350010, 23655019, 23104513, 22750023]
Grants-in-Aid for Scientific Research [23350010, 23655019, 22750023, 22018024] Funding Source: KAKEN

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Abstract

Temperature dependence on the structural fluctuations of Zundel cation, H5O2+, and its isotopomers, D5O2+ and T5O2+, have been studied using path integral molecular dynamics simulations in which nuclear quantum effect is fully taken into account. It has been found that the fluctuations of hydrogen-oxygen and oxygen-oxygen distances, which are relevant to the hydrogen bonded structure, grow drastically as the temperature increases within the range of investigation between 100 K and 900 K. The fluctuation with respect to the position of non-bonded hydrogen also increases substantially as the temperature increases. The temperature dependence on the fluctuation is greater for D5O2+ or T5O2+ than that of H5O2+, since the zero-point effect of the former is less than the latter. (C) 2013 AIP Publishing LLC.

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