Energy-preeminent isomer of the Ca3(PO4)2 cluster

被引：18

作者：

Treboux, G ^{[1
]}

Kanzaki, N ^{[1
]}

Onuma, K ^{[1
]}

Ito, A ^{[1
]}

机构：

[1] Natl Inst Adv Interdisciplinary Res, Tsukuba, Ibaraki 305, Japan

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1999年 / 103卷 / 40期

关键词：

D O I：

10.1021/jp991948m

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 potential energy surface associated with the Ca-3(PO4)(2) cluster has been systematically studied through ab initio calculations. An isomer with D-3h symmetry was found to have the lowest energy. It has die distinct feature that each calcium atom is surrounded by four oxygen atoms. The energy separation between this isomer and the closest local minimum is 82 Kcal/mol.

引用

页码：8118 / 8120

页数：3

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