caa a22 4500 605487111 CHVBK 20210128100449.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s00214-014-1587-1 doi (NATIONALLICENCE)springer-10.1007/s00214-014-1587-1 Is the structure of hydroxide dihydrate OH−(H2O)2? An ab initio path integral molecular dynamics study [Elektronische Daten] [Yudai Ogata, Yukio Kawashima, Kaito Takahashi, Masanori Tachikawa] We carried out ab initio path integral molecular dynamics simulations at room temperature for OH−(H2O) n (n=1, 2) clusters to elucidate the ionic hydrogen bond structure with full thermal and nuclear quantum effects. We found that the hydrogen-bonded proton is located near the water molecule in the case of n=2, while the proton is located at the center between hydroxide ion and the water molecule in the case of n=1. Thus, the solvated hydroxide structure $${\text{HO}}{-}{\text{H}} \cdots{\text{OH}}$$ HO - H ⋯ OH is found in n=2, while the proton sharing hydroxide structure $${\text{HO}} \cdots {\text{H}} \cdots {\text{OH}}$$ HO ⋯ H ⋯ OH is in n=1. We found that the nature of hydrogen bonds significantly changes with the number of water molecules around the hydroxide. We also compared these results with those of F−(H2O) n (n=1, 2) clusters. Springer-Verlag Berlin Heidelberg, 2014 Water cluster nationallicence Hydroxide ion nationallicence Nuclear quantum effect nationallicence Path integral molecular dynamics nationallicence Ionic hydrogen bond nationallicence Ogata Yudai Graduate School of Nanobioscience, Yokohama City University, 236-0027, Yokohama, Japan aut Kawashima Yukio RIKEN Advanced Institute for Computational Science, 650-0047, Kobe, Japan aut Takahashi Kaito Institute of Atomic and Molecular Sciences, Academia Sinica, P.O. Box 23-166, 10617, Taipei, Taiwan, ROC aut Tachikawa Masanori Graduate School of Nanobioscience, Yokohama City University, 236-0027, Yokohama, Japan aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/1(2015-01-01), 1-6 1432-881X 134:1<1 2015 134 214 https://doi.org/10.1007/s00214-014-1587-1 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-014-1587-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Ogata Yudai Graduate School of Nanobioscience, Yokohama City University, 236-0027, Yokohama, Japan aut NATIONALLICENCE 700 1- Kawashima Yukio RIKEN Advanced Institute for Computational Science, 650-0047, Kobe, Japan aut NATIONALLICENCE 700 1- Takahashi Kaito Institute of Atomic and Molecular Sciences, Academia Sinica, P.O. Box 23-166, 10617, Taipei, Taiwan, ROC aut NATIONALLICENCE 700 1- Tachikawa Masanori Graduate School of Nanobioscience, Yokohama City University, 236-0027, Yokohama, Japan aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/1(2015-01-01), 1-6 1432-881X 134:1<1 2015 134 214