• 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 >Spatial Energetics of Protonated LiH:Lower-Lying Potential Energy Surfaces from Valence Bond Calculations
【24h】

Spatial Energetics of Protonated LiH:Lower-Lying Potential Energy Surfaces from Valence Bond Calculations

机译：LiH质子化空间能：价键计算的下层势能面

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

The detailed features of the interaction forces within the Lif-l~spin-coupled valence bond (SCVB) method in terms of the § triatomic system are calculated using the three Jacobi coordinates of the LiH(LiH~) and He/H fragments within a broad range of relative orientations and of internuclear distances. The specific features of the systems and of their asymptotic molecular fragments are examined with the view of estimating from them the collisional probabilities for producing rovibrationally excited partners with detectable radiative behavior. The possibility of having a charge-transfer process within the two electronic states of the LiH2 ion is also analyzed and discussed. The calculations suggest, atbeit ~tilN ctxxal.itativexy. t~i d~recx cWar~-trar~cr ft”aCtIOfl hetw~een LIH + H~ into LiH~ + HA unlikely (0 (ake place durfng bimolecular collisions in a low-density medium.
机译：根据§三原子系统，使用LiH（LiH〜）和He / H片段的三个Jacobi坐标，计算了根据§三原子系统的Lif-1〜自旋耦合价键（SCVB）方法中相互作用力的详细特征。相对取向和核间距离范围广。考察了系统及其渐近分子片段的具体特征，并从中估计了产生具有可检测辐射行为的激发激发配偶体的碰撞概率。还分析和讨论了在LiH2离子的两个电子状态下进行电荷转移过程的可能性。计算表明，尽管直到ctxxal.itativexy。很难将LIH + H〜迁移到LiH〜+ HA中（0（在低密度介质中双分子碰撞时发生。

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