Is the (c)over-tilde state of CH2 linear or bent?

被引：6

作者：

Bauschlicher, CW

机构：

[1] STC-230-3 NASA Ames Research Center, Moffett Field

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 1997年 / 96卷 / 01期

关键词：

structure or geometry; excited slate; electron correction;

D O I：

10.1007/s002140050197

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 (c) over tilde state of CH2 is found to be bent at the highest levels of theory used in this work, but the energy difference between the linear and bent geometries is only about 10 cm(-1). Improving the basis set or correlation treatment favors the linear geometry over the bent, thus it is impossible to definitively determine if the (c) over tilde state has a barrier in its bending potential. If there is a barrier, it is clear that it will be so small that the (c) over tilde state will be quasilinear.

引用

页码：11 / 13

页数：3

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