• 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 >Fully quantum rovibrational calculation of the He(H-2) bound and resonance states
【24h】

Fully quantum rovibrational calculation of the He(H-2) bound and resonance states

机译：He（H-2）束缚态和共振态的全量子振动分析

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

In a recent paper [J. Chem. Phys. 2005, 122, 124318], a full-dimensional quantum method, designed to efficiently compute the rovibrational states of triatomic systems with long-range interactions, was applied to the benchmark Li-(H-2) ion-molecule system. The method incorporates several key features in order to accurately represent the rovibrational Hamiltonian using only modestly sized basis sets: (1) exact analytical treatment of Coriolis coupling; (2) a single bend-angle basis for all rotational states; (3) phase space optimization of the vibrational basis; (4) G(4) symmetry adaptation of the rovibrational basis. In this paper, the same methodology is applied for the first time to a van der Waals complex system, He(H2). As in the Li-(H2) study, all of the rovibrational bound states, and a number of resonance states, are computed to very high accuracy (1/10000 of a wavenumber or better). Three different isotopologues are considered, all of which are found to have a single bound state with a very low binding energy. Several extremely long-lived Feshbach resonances are also reported.
机译：在最近的一篇论文中[J.化学物理2005，122，124318]，旨在有效计算具有长程相互作用的三原子系统的振动状态的全尺寸量子方法，被应用于基准Li-（H-2）离子分子系统。该方法结合了几个关键特征，以便仅使用适当大小的基集来准确表示旋转哈密顿量：（1）对科里奥利耦合进行精确的分析处理; （2）所有旋转状态的单一弯曲角度基准; （3）优化振动的相空间; （4）G（4）振动基础的对称适应。在本文中，首次将相同的方法应用于Van der Waals复杂系统He（H2）。像在Li-（H2）研究中一样，所有旋转振动的束缚态和许多共振态都被计算为非常高的精度（波数的1/10000或更高）。考虑了三种不同的同位素，所有这些都具有单一结合态，结合能非常低。还报道了几种极为长寿的Feshbach共振。

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