Is the ˜c state of CH2 linear or bent?

被引：0
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作者：
Charles W. Bauschlicher Jr.
机构：
[1] STC-230-3 NASA Ames Research Center,
[2] Moffett Field,undefined
[3] CA 94035,undefined
[4] USA,undefined
来源：
Theoretical Chemistry Accounts | 1997年 / 96卷
关键词：
Key words:Structure or geometry; Excited state; Electron correction;
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摘要：
The ˜c 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 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 state will be quasilinear.
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页码：11 / 13
页数：2
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