...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems >Ab initio potential energy surface and rotationally inelastic collisions of LiH (X~1Σ~+) with H. I. The ab initio evaluation of the potential energy surface
【24h】

Ab initio potential energy surface and rotationally inelastic collisions of LiH (X~1Σ~+) with H. I. The ab initio evaluation of the potential energy surface

机译：LiH（X〜1Σ〜+）与H的从头算势能面和旋转非弹性碰撞I.势能面的从头算起

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 this work we present a study of the interaction between the hydrogen atom and the LiH (X~1Σ~+) molecule. The potential energy surface describing this interaction has been calculated very accurately for a fixed distance, that is the equilibrium distance of the LiH molecule and for a wide range of orientations and distances between the hydrogen atom and the center of mass of the LiH target system. The H–LiH system has been reduced to a system of only three electrons, those of valence, by replacing Li~+ (1s~2) by a pseudopotential. A large configuration interaction (CI) has been performed. The potential energy curves in terms of Jacobi coordinates V(r_e=3.014 a.u., R, γ), show the strong anisotropy of interaction potential. We note the presence of a double well for the angles around 11°. An analytical fitting of the potential energy surface has been realized in order to produce the long range interaction and to calculate the state-to-state rotational cross sections.
机译：在这项工作中，我们提出了氢原子与LiH（X〜1Σ〜+）分子之间相互作用的研究。对于固定距离，即LiH分子的平衡距离，以及很宽的取向范围和氢原子与LiH目标系统的质心之间的距离，已经非常精确地计算出描述这种相互作用的势能面。通过用a势取代Li〜+（1s〜2），H–LiH系统已还原为只有三个电子的价电子。大型配置交互（CI）已执行。以雅可比坐标V（r_e = 3.014 a.u.，R，γ）表示的势能曲线显示出相互作用势的强各向异性。我们注意到在大约11°的角度存在一个双井。为了产生远距离相互作用并计算状态到状态的旋转横截面，已经实现了势能面的解析拟合。

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