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| O+HCNO反应势能面的理论研究 | |
| 引用本文： | 王嵩,于健康,丁大军,孙家锺.O+HCNO反应势能面的理论研究[J].高等学校化学学报,2007,28(7):1329-1332. |
| 作者姓名： | 王嵩 于健康 丁大军 孙家锺 |
| 作者单位： | 1. 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 2. 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;吉林大学原子与分子物理研究所,长春,130012 3. 吉林大学原子与分子物理研究所,长春,130012 |
| 基金项目： | 国家自然科学基金 , 吉林大学校科研和教改项目 |
| 摘 要： | 采用CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPVE方法对反应O＋HCNO进行了研究. 通过反应势能面揭示了该反应的机理, 通过H或O迁移等多步反应路径得到3种产物, 其中, P1(HCO+NO)为主要产物, P2(HNO+CO)和P3(NCO+OH)为次要产物. 为进一步实验研究提供了参考. |
| 关 键 词： | 势能面 反应机理 O＋HCNO |
| 文章编号： | 0251-0790（2007）07-1329-04 |
| 收稿时间： | 2006-12-03 |
| 修稿时间： | 2006-12-03 |
Theoretical Study of Potential Energy Surface for Reaction O+HCNO |
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| WANG Song,YU Jian-Kang,DING Da-Jun,SUN Chia-Chong.Theoretical Study of Potential Energy Surface for Reaction O+HCNO[J].Chemical Research In Chinese Universities,2007,28(7):1329-1332. | |
| Authors: | WANG Song YU Jian-Kang DING Da-Jun SUN Chia-Chong |
| Institution: | 1.State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China; 2. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130023, China |
| Abstract: | It is known that,for the reaction O HCNO,there were three products P1(HCO NO),P2(HNO CO) and P3(NCO OH) observed by experiments.In the present work,by means of the computational method at the level as CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p) ZPVE,the potential energy surface for reaction O HCNO was built up to give the multi-channel mechanism in which the H or O-migration is involved.It is shown that the product P1 is the major one and the other two products P2 and P3 the minor. |
| Keywords: | Potential energy surface(PES) Reaction mechanism Reaction O HCNO |
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