C3+ IS BENT

被引：38

作者：

GREV, RS

ALBERTS, IL

SCHAEFER, HF

机构：

[1] Center for Computational Chemistry, University of Georgia, Athens

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 09期

关键词：

D O I：

10.1021/j100372a007

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：

High-level ab initio quantum mechanical methods have been used to determine the ground-state potential energy surface of C3+. We find the global minimum energy structure to be strongly bent (CCC bond angle about 70°), with a substantial barrier (7 kcal/mol) to linearity, in support of the original interpretation of Coulomb explosion data, which has recently been questioned. © 1990 American Chemical Society.

引用

页码：3379 / 3381

页数：3

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