...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The Journal of Chemical Physics >Asymmetrical linear structures including three-electron hemibonds or other interactions in the(ABA)-type triatomic cations:Ne_3~+,(He-Ne-He)~+,(Ar-Ne-Ar)~+,(Ar-O-Ar)~+,(He-O-He)~+,and(Ar-He-Ar)~+
【24h】

Asymmetrical linear structures including three-electron hemibonds or other interactions in the(ABA)-type triatomic cations:Ne_3~+,(He-Ne-He)~+,(Ar-Ne-Ar)~+,(Ar-O-Ar)~+,(He-O-He)~+,and(Ar-He-Ar)~+

机译：（ABA）型三原子阳离子中包括三电子半键或其他相互作用的不对称线性结构：Ne_3〜+，（He-Ne-He）〜+，（Ar-Ne-Ar）〜+，（Ar-O- Ar）〜+，（He-O-He）〜+和（Ar-He-Ar）〜+

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

By the counterpoise geometry optimization at the level of CCSD(T)/aug-cc-pVDZ,the asymmetrical linear structures with all the real frequencies were obtained for the triatomic cations of(ABA)~+ type:Ne_3~+,(He-Ne-He)~+,(Ar-Ne-Ar)~+,(Ar-He-Ar)~+,(He-O-He)~+,and(Ar-O-Ar)~+.The validity of this optimization method is confirmed by comparing with the method of the potential-energy surface for the calculations of Ne_3~+ and(He-Ne-He)~+.Using the molecular-orbital theory,it is found that the interaction within the triatomic cations is dominated by the contribution from the first two atoms while the contribution from the third atom is small.This result is justified as a direct consequence of forming an asymmetrical linear structure.Specifically,four types of interaction within the triatomic cations are identified:three-electron sigma-type hemibond,three-electron pi-type hemibond,two-electron a bond,and the attraction between cation and atoms.For Ne_3~+,(He-Ne-He)~+,and(He-O-He)~+ clusters,it is shown that the electron correlation effect supports the asymmetry.
机译：通过在CCSD（T）/ aug-cc-pVDZ水平上的平衡几何优化，获得了（ABA）〜+型三原子阳离子Ne_3〜+（He-）的具有所有实际频率的不对称线性结构。 Ne-He）〜+，（Ar-Ne-Ar）〜+，（Ar-He-Ar）〜+，（He-O-He）〜+和（Ar-O-Ar）〜+。通过与势能面计算Ne_3〜+和（He-Ne-He）〜+的方法进行比较，证实了该优化方法的有效性。利用分子轨道理论，发现了分子内的相互作用三原子阳离子受前两个原子的贡献支配，而第三个原子的贡献很小。这一结果被证明是形成不对称线性结构的直接结果。具体地说，确定了三原子阳离子内的四种相互作用类型：三电子sigma型半键，三电子pi型半键，双电子键以及阳离子与原子之间的吸引力。对于Ne_3〜+，（He-Ne-He）〜+和（He-O -他）〜+簇表明电子相关效应支持不对称性。

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