Structure and energetics of ionized water clusters: (H2O)(n)(+), n=2-5

被引:73
作者
Barnett, RN [1 ]
Landman, U [1 ]
机构
[1] GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332
关键词
D O I
10.1021/jp962761n
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
Energetics and geometrical structures of neutral, (H2O)(n), and ionized, (H2O)(n)(+), water clusters, with n = 2-5, are investigated using local-spin-density functional electronic structure calculations with exchange-correlation gradient corrections. While the ground-state structures of the neutral clusters are hydrogen-bonded cyclic ones, those of the molecular ions are noncyclic. The lowest energy isomers of the ionized (H2O)(n)(+) clusters contain a hydrazine-like fragment, (H2OOH2)(+), hydrogen-bonded to the extra water molecules. Higher energy isomers of the cluster ions are based on hydrogen bonding to a disproportionated fragment, (H3O)(OH)-O-+.
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页码:164 / 169
页数:6
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