• 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 >An Isotropic Hopping Model for Singly Charged Xe Clusters
【24h】

An Isotropic Hopping Model for Singly Charged Xe Clusters

机译：单电荷Xe团簇的各向同性跳跃模型

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

This work introduces a theoretical model for the description of charged xenon clusters. It is based on the assumption that the charge migrates inside the cluster by isotropic hopping through a Hubbard Hamiltonian and treats Xe atoms as classical polarizable particles. For their interaction we use a 2-body potential to which we add charge-charge, charge-dipole, and dipole-dipole interactions. The calculations are carried out within the ground state approximation. We are primarily concerned with the following issues: (1) the role that the quantum degree of freedom plays on the magic number pattern, and (2) the question of dimer formation inside the clusters. To investigated these questions we perform simulated annealing and molecular dynamics calculations on neutral and singly-charged clusters of up to 25 atoms. Our results confirm that the magic number pattern is related to the geometric structure of the clusters, as previously published (Surf. Sci. 1985, 256, 370). Further, we demonstrate that the magic number pattern is not affected by the electrostatic interaction or the quantum effect on the charge distribution of the electric charge. Our model does not result in any dimer formation. We calculate the binding energies and the adiabatic ionization potential and find that they are very close to the experimental values.
机译：这项工作介绍了用于描述带电氙气团簇的理论模型。它基于这样的假设，即电荷通过哈伯哈密顿（Hubbard Hamilton）的各向同性跳跃而在团簇内部迁移，并将Xe原子视为经典的可极化粒子。对于它们的相互作用，我们使用2体势，向其中添加了电荷-电荷，电荷-偶极子和偶极-偶极子相互作用。计算是在基态近似值内进行的。我们主要关注以下问题：（1）量子自由度在幻数模式上的作用;（2）簇内部二聚体形成的问题。为了研究这些问题，我们对最多25个原子的中性和单电荷团簇进行了模拟退火和分子动力学计算。我们的结果证实了幻数模式与星团的几何结构有关，如先前所发表的（Surf。Sci。1985，256，370）。此外，我们证明了幻数图形不受静电相互作用或量子电荷对电荷分布的影响。我们的模型不会导致形成任何二聚体。我们计算了结合能和绝热电离能，发现它们非常接近实验值。

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