Reverse Monte Carlo investigations concerning recent isotopic substitution neutron diffraction data on liquid water
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- 作者：Ildikó ; Pethes ; pethes.ildiko@wigner.mta.hu" class="auth_mail" title="E-mail the corresponding author ; Lá ; szló ; Pusztai
- 关键词：Water ; Liquid structure ; Computer modeling ; Reverse Monte Carlo
- 刊名：Journal of Molecular Liquids
- 出版年：2015
- 出版时间：December 2015
- 年：2015
- 卷：212
- 期：Complete
- 页码：111-116
- 全文大小：847 K
文摘
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3D water models consistent with up-to-date neutron diffraction data are generated.
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The geometry of water molecules is crucial concerning the intermolecular structure.
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The two sets of modern neutron data lead to identical description of H-bonding.