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Quasi-classical Trajectory Study on the H^＋＋H2 Reaction
  • 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 115023, China
  • 相关基金：Ⅴ. ACKN0WLEDGEMENTS This work was supported by the Chinese Academy of Sciences, the Ministry of Science and Technology and the National Natural Science Foundation of China （No.20328304, No.10574068, No.20533060 and No.20525313）.
作者： Hui Song Xiu-yan Wang Rex. T. Skodje Xue-ming Yang[1]
中文摘要：

H ++H2 反应系统上的伪古典的轨道(QCT ) 计算在新势能表面(足) 上被执行。理论计算证明前面、向后的产品的尖分发为标题反应是粗略地对称的。旋转州的分发也是的产品在一些碰撞精力决定了。在到 1.424 eV 的从 0.124 eV 的碰撞精力范围，为这个系统的不可分的生气的节 monotonically 与碰撞精力减少。有离子分子反应的试验性的结果的比较也被做，协议通常好。

英文摘要：

Quasi-classical trajectory （QCT） calculations on the H^＋＋H2 reaction system were carried out on a new potential energy surface （PES）. Theoretical calculations show that the angular distribution of the forward and backward products is roughly symmetric for the title reaction. The product rotational state distribution was also determined at a few collision energies. In t, he collision energy range from 0.124 eV to 1.424 eV, the integral cross section for this system monotonically decreases with the collision energy. A comparison with the experimental result of the ion-molecule reaction was also made, the agreement is generally good.

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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