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- W2028544051 abstract "Abstract Density Functional Theory (DFT) and direct ab initio molecular dynamics (MD) calculations were applied to the hydrogen molecule trapped in a water cluster composed of 12 water molecules (H 2 O) 12 . The static DFT calculation showed that the H 2 molecule is trapped in the center of mass of (H 2 O) 12 . The vibrational frequency of the H–H stretching mode of the H 2 molecule trapped in the water cluster was blueshifted from that in vacuo. On the other hand, the vibrational frequency of H 2 in water‐hydrogen 1:1 complex (H 2 O–H 2 ) was redshifted. A direct ab initio MD calculation of H 2 (H 2 O) 12 at 50 K indicated that the H 2 molecule is rotated freely around the center of mass of the water cluster. The origin of the spectral shift of H 2 in water ice is discussed on the basis of the theoretical results. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005" @default.
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- W2028544051 date "2004-11-17" @default.
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- W2028544051 title "DFT and direct ab initio MD calculations of the gas hydrate: Hydrogen molecule trapped in water cluster (H2O)12" @default.
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- W2028544051 doi "https://doi.org/10.1002/qua.20361" @default.
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