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Ab initio Study of Radical-Molecule Reaction： F＋CH2CHCH3
  • ISSN号：1674-0068
  • 期刊名称：《化学物理学报》
  • 时间：0
  • 分类：O[理学]
  • 作者机构：[1]State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
  • 相关基金：Ⅴ. ACKN0WLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.20328304, No.10574068, No.20533060 and No.20525313）.
作者： Ling Wang Xiu-yan Wang Xue-ming Yang[1]
中文摘要：

激进分子的反应 F+propene (CH 2 CHCH 3) 被使用 Becke 的三参数 Lee-Yang-Parr-B3LYP/6-311G 详细学习(d， p ) 并且有单个、双、三倍的 excitations-CCSD (T)/6-311+G (2d,2p ) 的联合的簇。F+propene 反应主要通过复杂形成的机制发生，这被显示出：F 攻击导致建筑群 1 的形成和建筑群的丙烯的双契约 2。因为二激进的建筑群是亚稳的，他们能快速分裂到 H+C 3 H 5 F， CH 3+C2 H 3 F 和 HF+C 3 H 5 。把 2000 e ab initio 计算基于 th， CH 3+C2 H 3 F 是主要隧道和 HF 形成隧道也提供某贡献给产品。计算价值在对最近报导的试验性的结果的好同意。

英文摘要：

The radical-molecule reaction F＋propene （CH2CHCH3） was studied in detail by using the Becke＇s three parameter Lee-Yang-Parr-B3LYP/6-311G（d,p） and coupled cluster with single, double, and triple excitationsCCSD（T）/6-311＋G（2d,2p）. It is shown that F＋propene reaction mainly occurs through complex-formation mechanism： F attacks the double bond of propene leading to the formation of complex 1 and complex 2. As the two radical complexes are metastable, they can quickly dissociate to H＋C3HsF, CH3＋C2H3F and HF＋C3H5. Based on the ab initio calculations, the CH3＋C2H3F is the main channel, and the H elimination and HF forming channels also provide some contribution to products. The calculated values are in good agreement with the recently reported experimental results.

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期刊信息
  • 《化学物理学报》
  • 中国科技核心期刊
  • 主管单位:中国科协
  • 主办单位:中国物理学会
  • 主编：杨学明
  • 地址：合肥中国科学技术大学
  • 邮编：230026
  • 邮箱：cjcp@ustc.edu.cn
  • 电话：0551-3601122
  • 国际标准刊号：ISSN：1674-0068
  • 国内统一刊号：ISSN：34-1295/O6
  • 邮发代号:26-62
  • 获奖情况:
  • 1998年获安徽省优秀科技期刊一等奖
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘（网络版）,荷兰文摘与引文数据库,美国科学引文索引（扩展库）,英国科学文摘数据库,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:4282