• 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 >Divergence in Moller-Plesset theory: A simple explanation based on a two-state model
【24h】

Divergence in Moller-Plesset theory: A simple explanation based on a two-state model

机译：Moller-Plesset理论中的分歧：基于二态模型的简单解释

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 convergence of the Moller-Plesset expansion is examined for Ne, F-, CH2, and HF and analyzed by means of a simple two-state model. For all systems, increasing diffuseness of the basis introduces highly excited diffuse back-door intruder states, resulting in an an alternating, ultimately divergent expansion. For F-, the divergence begins already at third order; for the remaining systems, it begins later. For CH2, the low-lying doubly excited state leads to a monotonic, slowly decreasing series at lower orders; for the stretched HF molecule, the low-lying doubly excited states lead to a slowly undulating series at lower orders. Although the divergence of the Moller-Plesset series does not invalidate the use of the second-order expansion, it questions the use of higher-order Moller-Plesset expansions in quantum-chemical studies. (C) 2000 American Institute of Physics. [S0021-9606(00)30122-2]. [References: 17]
机译：对Ne，F-，CH2和HF检验了Moller-Plesset展开的收敛性，并通过简单的二态模型进行了分析。对于所有系统，增加基础的扩散会引入高度激发的扩散后门入侵者状态，从而导致交替的最终扩散扩张。对于F-，散度已经从三阶开始;对于其余系统，它将在以后开始。对于CH2，低处的双激发态导致较低阶的单调，缓慢下降的级数。对于拉伸的HF分子，低洼的双激发态导致较低阶的缓慢起伏序列。尽管Moller-Plesset级数的发散不会使二阶展开式的使用无效，但是它对在量子化学研究中使用高阶Moller-Plesset展开式提出了质疑。 （C）2000美国物理研究所。 [S0021-9606（00）30122-2]。 [参考：17]

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