| CX_2(NO_2)_2(X=H,F,C1)分子旋转势和构型稳定性的ab initio研究 |
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| 引用本文： | 吴念慈,董南,蔡国强,俞庆森,宗汉兴.CX_2(NO_2)_2(X=H,F,C1)分子旋转势和构型稳定性的ab initio研究[J].浙江大学学报(理学版),1992(2). |
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| 作者姓名： | 吴念慈 董南 蔡国强 俞庆森 宗汉兴 |
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| 作者单位： | 杭州大学化学系
(吴念慈，董南)，浙江大学化学系
(蔡国强，俞庆森)，浙江大学化学系(宗汉兴) |
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| 摘 要： | 本文用ab initio计算方法,采用STO-3G基组,对二硝基卤代甲烷CH_2(NO_2)_3(1),CF_2(NO_2)_2(2);CCl_2(NO_2)_2(3)等分子作了单点计算,研究其旋转势能.全构型优化研究了五个具有对称性构型的结构和稳定性,并作了理论分析和探讨.
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| 关 键 词： | 二硝基卤代甲烷 ab initio计算 分子旋转势 |
Ab lnitio Study on the Rotational Potential and Stabilities of Molecular Structures of CX_2(NO_2)_2 (X=H,F,Cl) |
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| Wu Nianci,Dong Nan.Ab lnitio Study on the Rotational Potential and Stabilities of Molecular Structures of CX_2(NO_2)_2 (X=H,F,Cl)[J].Journal of Zhejiang University(Sciences Edition),1992(2). |
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| Authors: | Wu Nianci Dong Nan |
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| Abstract: | In this paper, the rotational potential energy and the stabilities of structures of CH2(NO2)2, CF2(NO2)2 and CCl2(NO2)2 have been studied by ab initio method at STO-3G level. The factors affecting on molecular structures are also analysed. |
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| Keywords: | CX2(NO2)2 (X=H F Cl) ab initio method rotational potential |
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