| CX3NO2(X=F,Cl)分子结构的稳定性 |
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| 引用本文： | 蔡国强,俞庆森,董南,吴念慈.CX3NO2(X=F,Cl)分子结构的稳定性[J].物理化学学报,1991,7(3):333-336. |
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| 作者姓名： | 蔡国强 俞庆森 董南 吴念慈 |
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| 作者单位： | Chemistry Department, Zhejiang University, Hangzhou 310027; Chemistry Department, Hangzhou University |
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| 摘 要： | 分子CF_3NO_2(1)、CF_2CINO_2(2)、CFCl_2NO_2(3)和CCl_3NO_2(4)在光化学和大气化学中是一类重要的分子。虽然它们的许多性质被广泛研究,但是从理论上尤其是ab initio分子轨道法对它们分子结构和化学键的研究报导极少。本文在ab initio/STO-3G水平上,全构型优化,系统地研究了这类分子的结构和各种构型的稳定性,并与实验以及CX_3NO(X=F,Cl)的结构进行了比较。计算采用Gaussian-82程序。在VAX-8350计算机上完成。结果和讨论分子各种稳定构型的键长、键角、Hartree-Fock能量、电荷密度及偶极矩列于表1至表3。
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| 关 键 词： | CX3NO2 从头计算 分子结构 |
| 收稿时间： | 1990-01-03 |
| 修稿时间： | 1990-04-22 |
AB INITIO STUDY ON THE MOLECULAR STRUCTRUES AND CHEMICAL BONDS OF CF_3NO_2, CF_2CINO_2,CFCl_2NO_2 AND CCl_3NO_2 |
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| Cai Guoqiang Yu Qingsen.AB INITIO STUDY ON THE MOLECULAR STRUCTRUES AND CHEMICAL BONDS OF CF_3NO_2, CF_2CINO_2,CFCl_2NO_2 AND CCl_3NO_2[J].Acta Physico-Chimica Sinica,1991,7(3):333-336. |
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| Authors: | Cai Guoqiang Yu Qingsen |
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| Institution: | Chemistry Department, Zhejiang University, Hangzhou 310027; Chemistry Department, Hangzhou University |
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| Abstract: | The molecular structures and chemical bonds of CX_3NO_2 (X=F,Cl) have been studied by ab initio method at STO-3G level, full optimized. The results indicate that eclipsed structure and staggered structure have similar energy and similar stability for each molecule, they can co-exist in gas phase. Ab initio results are in agreement with experimental results. |
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| Keywords: | CX_3NO_2 Ab initio Molecular structure |
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