H4(+)：我们对它了解多少？

H4(+): what do we know about it?

作者信息

Alijah Alexander, Varandas António J C

机构信息

Departamento de Quimica, Universidade de Coimbra, 3004-535 Coimbra, Portugal.

出版信息

J Chem Phys. 2008 Jul 21;129(3):034303. doi: 10.1063/1.2953571.

DOI:10.1063/1.2953571

PMID:18647024

Abstract

The potential energy surface of H(4)(+) has been analyzed and stationary points and minima of intersections characterized by benchmark multireference configuration interaction calculations with basis sets as large as augmented septuble zeta. No evidence for minima other than those of the well established stable C(2v) configuration has been found. Some of the results obtained previously at a lower level of ab initio theory had to be revised.

摘要

对H(4)(+)的势能面进行了分析，并通过使用高达增强七重zeta基组的基准多参考组态相互作用计算来表征驻点和交点最小值。除了已确立的稳定C(2v)构型的最小值外，未发现其他最小值的证据。先前在较低水平的从头算理论下获得的一些结果必须进行修正。