| 亚甲基自由基(3CH2)与So反应机理的理论研究 |
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| 引用本文： | 白洪涛,黄旭日,于广涛,李吉来,于健康,孙家钟.亚甲基自由基(3CH2)与So反应机理的理论研究[J].化学学报,2006,64(2):139-144. |
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| 作者姓名： | 白洪涛 黄旭日 于广涛 李吉来 于健康 孙家钟 |
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| 作者单位： | 吉林大学理论化学研究所,理论化学计算国家重点实验室,长春,130023;内蒙古民族大学化学学院,通辽,028043;吉林大学理论化学研究所,理论化学计算国家重点实验室,长春,130023 |
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| 基金项目： | 国家自然科学基金(No.20303007)，教育部骨干教师基金，吉林省杰出青年基金资助项目. |
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| 摘 要： | 白洪涛,黄旭日,于广涛,李吉来,于健康,孙家钟. 亚甲基自由基(3CH2)与SO反应机理的理论研究J]. 化学学报, 2006, 64(2): 139-144.
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| 关 键 词： | 从头算 密度泛函理论 3CH2自由基 反应通道 |
| 收稿时间： | 04 21 2005 12:00AM |
| 修稿时间： | 2005-04-212005-09-29 |
Theoretical Study on Reaction Mechanism of the 3CH2 Radical with SO Molecule |
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| BAI, Hong-Tao,HUANG, Xu-Ri,YU, Guang-Tao,LI, Ji-Lai,YU, Jian-Kang,SUN, Jia-Zhong.Theoretical Study on Reaction Mechanism of the 3CH2 Radical with SO Molecule[J].Acta Chimica Sinica,2006,64(2):139-144. |
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| Authors: | BAI Hong-Tao HUANG Xu-Ri YU Guang-Tao LI Ji-Lai YU Jian-Kang SUN Jia-Zhong |
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| Abstract: | Using the ab initio calculation and density functional theory methods, the singlet and triplet po-tential energy surfaces of the 3CH2 SO reaction were studied. At the UB3LYP/6-311G(d,p) level, the ge-ometries of all species (reactants, intermediates, transition states and products) were optimized, while all the energies of the species were obtained with the correction of ZPVE at the CCSD(T)/6-311G(d,p) level. The calculated results indicate that all the major pathways of the reaction were obtained on the singlet potential energy surface. It is shown that the C atom of 3CH2 radical to attack O atom of SO molecule was the major attack form to yield the main product of (HS HCO) with the reaction heat of -349.06 kJ?mol-1. |
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| Keywords: | ab initio density funtional theory triplet methylene radical reaction channel |
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