...
  • 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 >State-to-State Reactive Scattering via Real L~2 Wave Packet Propagation for Reduced Dimensionality AB + CD Reactions
【24h】

State-to-State Reactive Scattering via Real L~2 Wave Packet Propagation for Reduced Dimensionality AB + CD Reactions

机译：通过实L〜2波包传播进行的状态间反应散射，以降低尺寸AB + CD反应

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

We present a computational method for the calculation of quantum state-to-state reactive probabilities for reduced dimensionality, three degree-of-freedom,AB + CD -A + BCD reactions. Our approach is based on the recently developed wave packet propagation method in real L2 eigenstates [Skokov, S.; Bowman, J. M. Phys, Chem. Chem. Phys. 2000,2,495]. Here we show how the real L2 approach can be used for the calculation of state-to-state probabilities. The "coordinate transfonnation probltm" is relatively easilysolv.ed in the L 2-eigenstate formulation because the eigenstaiesused for propagation r.re analytical functions of the, coordinates.. The method is tested for the H2 + CN .H +HCN reaction for zero total angular momentum, J, using a previous potential energy surface of Sun and Bowman", who reported reduced dimensionality, time- independent calculations of state-to-state reaction probabilities. New calculations for J > Oare presented using the adiabatic rotation approximation.ln this approximation the L2-eigenstates are obtained efficiently by expanding them in the basis of J = O eigenstates. Finally a test of J-shifting is done.
机译：我们提出了一种计算方法，用于计算降低维数，三自由度，AB + CD -A + BCD反应的量子状态间反应概率。我们的方法是基于最近开发的在真实L2本征态中的波包传播方法[Skokov，S .; Bowman，J.M.Phys，Chem。化学物理2000,2,495]。在这里，我们显示了真正的L2方法如何用于状态间概率的计算。在L 2本征态公式中相对容易解决“坐标转换问题”，因为本征用于传递坐标的解析函数。该方法针对H2 + CN .H + HCN反应为零进行了测试。总角动量J，使用Sun和Bowman以前的势能面”，他报告了维数减小，状态对状态的概率与时间无关的计算。使用绝热旋转近似法给出了J> Oare的新计算。通过在J = O本征态的基础上扩展它们，可以有效地获得L2本征态的近似值，最后进行了J位移的测试。

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