Estimation of the hydrogen-bond lengths to H3O+ and H5O2+ in liquid water

被引：18

作者：

Agmon, N ^{[1
]}

机构：

[1] HEBREW UNIV JERUSALEM,FRITZ HABER RES CTR,IL-91904 JERUSALEM,ISRAEL

来源：

JOURNAL OF MOLECULAR LIQUIDS | 1997年 / 73-4卷

关键词：

D O I：

10.1016/S0167-7322(97)00092-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Hydrogen-bond lengths to protonated water monomer and dimer in liquid water are difficult to estimate from quantum chemistry calculations of protonated water clusters due to cluster size effects. It appears that bulk water exhibits shorter hydrogen-bonds as compared with gas-phase hydrates. Here the empirical Pauling-BEBO relation is used to correlate the intermolecular O ... H bond length with the intramolecular H-O bond length at a common H-atom. Comparison of the correlation for clusters and bulk water produces refined estimates for the bond lengths in question.

引用

页码：513 / 520

页数：8

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