• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical study of the kinetics of the reactions Se+O-2 - SeO+O and As+HCl - AsCl+H
【24h】

Theoretical study of the kinetics of the reactions Se+O-2 - SeO+O and As+HCl - AsCl+H

机译：Se + O-2-> SeO + O和As + HCl-> AsCl + H反应动力学的理论研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Selenium and arsenic reactions believed to take place in the flue gases of coal combustion facilities were investigated. Prior theoretical work involving various As and Se species was completed using DFT and a broad range of ab initio methods. Building upon that work, the present study is a determination of the kinetic and thermodynamic parameters of the reactions, Se + O-2 -> SeO + O and As + HCl -> AsCl + H at the CCSD/RCEP28VDZ and QCISD(T)/6-311++G(3df, 3pd) levels of theory, respectively. Transition state theory was used in determining the kinetic rate constants along with collision theory as a means of comparison. The calculated K-eq values are compared to experimental data, where available.
机译：研究人员认为，燃煤设施的烟气中发生了硒和砷反应。使用DFT和多种从头算方法完成了涉及各种As和Se物种的先前理论工作。在这项工作的基础上，本研究确定了CCSD / RCEP28VDZ和QCISD（T）处反应的动力学和热力学参数，Se + O-2-> SeO + O和As + HCl-> AsCl + H / 6-311 ++ G（3df，3pd）的理论水平。过渡状态理论与碰撞理论一起用于确定动力学速率常数，作为比较的手段。将计算出的K-eq值与实验数据（如果有）进行比较。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号