Is the structure of hydroxide dihydrate OH−(H2O)2? An ab initio path integral molecular dynamics study
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| 024 | 7 | 0 | |a 10.1007/s00214-014-1587-1 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-014-1587-1 | ||
| 245 | 0 | 0 | |a Is the structure of hydroxide dihydrate OH−(H2O)2? An ab initio path integral molecular dynamics study |h [Elektronische Daten] |c [Yudai Ogata, Yukio Kawashima, Kaito Takahashi, Masanori Tachikawa] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2014 | ||
| 690 | 7 | |a Water cluster |2 nationallicence | |
| 690 | 7 | |a Hydroxide ion |2 nationallicence | |
| 690 | 7 | |a Nuclear quantum effect |2 nationallicence | |
| 690 | 7 | |a Path integral molecular dynamics |2 nationallicence | |
| 690 | 7 | |a Ionic hydrogen bond |2 nationallicence | |
| 700 | 1 | |a Ogata |D Yudai |u Graduate School of Nanobioscience, Yokohama City University, 236-0027, Yokohama, Japan |4 aut | |
| 700 | 1 | |a Kawashima |D Yukio |u RIKEN Advanced Institute for Computational Science, 650-0047, Kobe, Japan |4 aut | |
| 700 | 1 | |a Takahashi |D Kaito |u Institute of Atomic and Molecular Sciences, Academia Sinica, P.O. Box 23-166, 10617, Taipei, Taiwan, ROC |4 aut | |
| 700 | 1 | |a Tachikawa |D Masanori |u Graduate School of Nanobioscience, Yokohama City University, 236-0027, Yokohama, Japan |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/1(2015-01-01), 1-6 |x 1432-881X |q 134:1<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-014-1587-1 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-014-1587-1 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ogata |D Yudai |u Graduate School of Nanobioscience, Yokohama City University, 236-0027, Yokohama, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Kawashima |D Yukio |u RIKEN Advanced Institute for Computational Science, 650-0047, Kobe, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Takahashi |D Kaito |u Institute of Atomic and Molecular Sciences, Academia Sinica, P.O. Box 23-166, 10617, Taipei, Taiwan, ROC |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Tachikawa |D Masanori |u Graduate School of Nanobioscience, Yokohama City University, 236-0027, Yokohama, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/1(2015-01-01), 1-6 |x 1432-881X |q 134:1<1 |1 2015 |2 134 |o 214 | ||