首页> 外文期刊>The Journal of Chemical Physics >Is the p-chloroaniline anion bound almost entirely by correlation?
【24h】

Is the p-chloroaniline anion bound almost entirely by correlation?

机译:对氯苯胺阴离子是否几乎全部通过相关性结合?

获取原文
获取原文并翻译 | 示例
           

摘要

Negatively charged p-chloroaniline (PCA) was studied using ab initio coupled-cluster CCSD(T)method with the aug-cc-pVDZ+5s4p3d basis sets. It was found that the PCA forms a stable(although weakly bound) anionic state whose electron binding energy is 81 cm~(-1). The analysis ofvarious contributions to electronic stability of the PCA anion showed the enormously large termsresulting from the electron correlation effects. It was concluded that the negatively charged PCA isan anion bound almost entirely by electron correlation because these effects are responsible for 96%of the total electron binding energy of PCAˉ.
机译:带有负电荷的对氯苯胺(PCA)是使用从头开始的耦合簇CCSD(T)方法和aug-cc-pVDZ + 5s4p3d基础集研究的。发现PCA形成稳定的(尽管弱结合)阴离子状态,其电子结合能为81 cm〜(-1)。对PCA阴离子的电子稳定性的各种贡献的分析表明,由于电子相关效应而产生的极大项。可以得出结论,带负电荷的PCA是几乎完全通过电子相关键结合的阴离子,因为这些作用占PCA 3总电子结合能的96%。

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