• 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 >Inelastic Scattering of Identical Molecules within Framework of the Mixed Quantum/Classical Theory: Application to Rotational Excitations in H-2 + H-2
【24h】

Inelastic Scattering of Identical Molecules within Framework of the Mixed Quantum/Classical Theory: Application to Rotational Excitations in H-2 + H-2

机译：混合量子/经典理论框架内相同分子的非弹性散射：在H-2 + H-2的旋转激发中的应用

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

Theoretical foundation is laid out for description of,permutation symmetry in the inelastic scattering processes that involve collisions of two identical molecules, within the framework of the mixed quantum/classical theory (MQCT). In this approach, the rotational (and vibrational) states of two molecules are treated quantum-mechanically, whereas their translational motion (responsible for scattering) is treated classically. This theory is applied to H-2 + H-2 system, and the state-to-state transition cross sections are compared versus those obtained from the full-quantum calculations and experimental results from the literature. Good agreement is found in all cases. It is also found that results of MQCT, where the Coriolis coupling is included classically, are somewhat closer to exact full-quantum results than results of the other approximate quantum methods, where those coupling terms are neglected. These new developments allow applications of MQCT to a broad variety of molecular systems and processes.
机译：在混合量子/经典理论（MQCT）的框架内，为描述涉及两个相同分子碰撞的非弹性散射过程中的排列对称性奠定了理论基础。在这种方法中，对两个分子的旋转（和振动）状态进行量子力学处理，而对它们的平移运动（负责散射）进行经典处理。该理论适用于H-2 + H-2系统，并将状态到状态的过渡截面与从全量子计算和文献中获得的实验结果进行了比较。在所有情况下都可以达成良好的协议。还发现与传统的近似量子方法（忽略了这些耦合项）相比，MQCT的结果（经典地包含了科里奥利耦合）要更接近精确的全量子结果。这些新的发展使MQCT可以应用于多种分子系统和过程。

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