The effects of the presence of an alkaline atomic cation in a molecular hydrogen environment

被引：60

作者：

Barbatti, M

Jalbert, G

Nascimento, MAC

机构：

[1] Univ Fed Rio de Janeiro, Inst Fis, BR-21945970 Rio De Janeiro, Brazil

[2] Univ Fed Rio de Janeiro, Inst Quim, BR-21945970 Rio De Janeiro, Brazil

来源：

JOURNAL OF CHEMICAL PHYSICS | 2001年 / 114卷 / 05期

关键词：

D O I：

10.1063/1.1338978

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：

Ab initio calculations were performed for X+(H-2)(n) clusters [X=Li, Na (n=1-7) and K (n=1-3)]. For n=1-6, the equilibrium geometries correspond to spherically symmetrical distributions of H-2 units around the X+. The binding energies and the geometric parameters indicate that the seventh H-2 unit opens a new shell of ligands for the cluster with X=Li but not for X=Na. (C) 2001 American Institute of Physics.

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页码：2213 / 2218

页数：6

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