Electronic structures and in - frared spectra of C_1200O_2, C_120OS and C_120S_2

Du Shixuan; Huang Yuanhe; Li Yuxue

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Electronic structures and in - frared spectra of C_1200O_2, C_120OS and C_120S_2

机译：C_1200O_2，C_120OS和C_120S_2的电子结构和红外光谱

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Electronic structures and infrared spectra of C_120XY molecules (X, Y = O, S) and some of the correspond - Ing ions are investigated using PM3 semic - empirical molecu - Lar orbital calculations with full optimization of geometrical Structures. It is found that the energy penalty is about 30- 42 kJ/mol due to introducing a double bond in the five - membered ring except for C_120 O_2 and triplet C_120O_2.

机译：C_120XY分子（X，Y = O，S）以及一些相应的Ing离子的电子结构和红外光谱使用PM3半-经验分子-Lar轨道计算进行了研究，并充分优化了几何结构。发现由于除C_120O_2和三重态C_120O_2之外的五元环中引入双键，能量损失为约30-42kJ / mol。

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《Chinese science bulletin》 |2001年第10期|p.818-822|共5页
作者
Du Shixuan; Huang Yuanhe; Li Yuxue;
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正文语种 eng
中图分类自然科学现状及发展;
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oxygen; and sulfur; containing C_60 dimers; semi-empirical molecular orbital method; electronic structure;

机译：氧和硫;含C 60二聚体;半经验分子轨道方法;电子结构;

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Electronic structures and in - frared spectra of C_1200O_2, C_120OS and C_120S_2

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