...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Theoretical study of the low-lying electronic states, including the spin-orbit interactions, of the sulfur monochloride cation
【24h】

Theoretical study of the low-lying electronic states, including the spin-orbit interactions, of the sulfur monochloride cation

机译：低洼电子态的理论研究，包括旋转轨道相互作用，硫化物阳离子

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

High-level ab initio computations have been performed on the experimentally unknown species SCl+. The low-lying Lambda-S electronic states correlated to the first and the second dissociation channels as well as their corresponding Omega states have been investigated by the icMRCI+Q methodology employing basis sets up to quintuple-zeta quality. Information about potential energy curves, electron configurations, spectroscopic constants, dipole moments and transition properties are derived and discussed. The results for SCl+ represent an improvement over our previous theoretical descriptions for the ground state. In addition, several low-lying excited states that have not been accessed experimentally and theoretically are also been well characterized in this work. The accuracy of our predictions for SCl+ are verified by comparisons of spectroscopic constants and vibrational levels between our accompany SCl computations and those reported in literatures for the neutral species. The feasibility of performing laser cooling of SCl+ has also been discussed and the photoelectron spectrum of SCl+(X-3 Sigma(-))- + e <- SCl(X-2 Pi) is simulated. (C) 2020 Elsevier B.V. All rights reserved.
机译：在实验未知的物种SCL +上执行了高级AB Initio计算。通过采用基础集的ICMRCI + Q方法研究了Quintuple-Zeta质量，已经研究了与第一和第二个离解通道相关的低位λ-S电子态以及它们对应的ω态。衍生和讨论有关潜在能量曲线，电子配置，光谱常数，偶极矩和转变性能的信息。 SCL +的结果代表了我们对地面状态之前的理论描述的改进。此外，在实验和理论上尚未访问的几个低洼兴奋的状态也在这项工作中表现出很好的特征。通过光谱常数和伴随SCL计算之间的光谱常数和振动水平的比较和中性物种的文献报告的振动水平来验证我们对SCL +的预测的准确性。还讨论了执行SCL +的激光冷却的可行性，并模拟SCL +（X-3 Sigma（ - ）） - + E < - SCL（X-2 PI）的光电子光谱。 （c）2020 Elsevier B.v.保留所有权利。

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