首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Perturbative solution of the RPA equation. An application to the calculation of rotational strengths
Authors:Jean-Pierre Flament  Henri-Pierre Gervais
Institution:(1) Groupe de Chimie Théorique, Laboratoire de Synthèse Organique, Ecole Polytechnique, F-91128 Palaiseau, France
Abstract:The RPA equation is solved by perturbation in Møller-Plesset (MP) and Epstein-Nesbet (EN) partitions, which are first compared on a specific example. To still accelerate the faster one (EN), a third scheme is proposed, which involves preliminary diagonalization within a limited subset 
$$\mathbb{S}$$
, followed by usual EN perturbation between 
$$\mathbb{S}$$
and the rest of the whole configuration space. Criteria for the choice of 
$$\mathbb{S}$$
are given.
Keywords:Perturbation theory  RPA  Rotational strengths  Carbonyl chromophores  Norcamphor
本文献已被 SpringerLink 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号