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物理学报. 2001, 50(9): 1675-1680.
doi: 10.7498/aps.50.1675.
C42+的几何构型和Jahn Teller效应
- 收稿日期: 2001-02-25
- 修回日期: 2001-04-20
- 刊出日期: 2001-09-20
摘要: 用从头计算法QCISD/6-311G得到了C42+分子的10种不同的几何构型,其中包括Cs,C∞v,C2v,D2h,D∞h,D4h,D2d,C3v等不同的构型.计算表明C42+的Td构型不能稳定存在,详细讨论了Td
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关键词:
- 几何构型 /
- C42+ /
- Jahn Teller效应
English Abstract
GEOMETRY OF C42+ AND THE JAHN-TELLER EFFECT
- Received Date:
25 February 2001
- Accepted Date:
20 April 2001
- Published Online:
20 September 2001
Abstract: stable geometrical configurations of electronic states for C42+ are found with QCISD/6-311G method. These configurations are Cs,C∞v,C2v,D2h,D∞h,D4h,D2d and C3v, etc. The Jahn-Teller distortions from the configurations C42+(Td) and C42+(D4h) exist. The analysis of the relationships among these various geometrical configurations, based on the Jahn-Teller effect, vibronic interaction and the resolution of group representations, is in agreement with the calculated results. The most stable electronic state of C42+ is 3A″ of the planar Cs configuration.
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Keywords:
- geometrical configuration /
- C42+ /
- Jahn-Teller effect
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