On the possible existence of a charge-separated (H3O+)(4)(OH-)(4) form of (H2O)(8)

被引：3

作者：

Fredericks, SY

Jordan, KD

机构：

来源：

MOLECULAR PHYSICS | 1997年 / 92卷 / 03期

关键词：

D O I：

10.1080/00268979709482115

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：

The possibility that the (H2O)(8) cluster has a fully charged-separated local minimum with H3O+ and OH- ions alternating around the corners of a cube is investigated theoretically. The calculations do locate such a species, lying only 1.3 eV above the un-ionized global minimum structure. However, the barrier for rearrangement to the un-ionized species is very small.

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页码：445 / 448

页数：4

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