首页> 外文OA文献 >Excited state surfaces in density functional theory : a new twist on an old problem. ud
【2h】

Excited state surfaces in density functional theory : a new twist on an old problem. ud

机译:密度泛函理论中的激发态表面:旧问题的新转向。 ud

代理获取
本网站仅为用户提供外文OA文献查询和代理获取服务,本网站没有原文。下单后我们将采用程序或人工为您竭诚获取高质量的原文,但由于OA文献来源多样且变更频繁,仍可能出现获取不到、文献不完整或与标题不符等情况,如果获取不到我们将提供退款服务。请知悉。

摘要

Excited state surfaces in density functional theory and the problem of charge transfer are considered from an orbital overlap perspective. For common density functional approximations, the accuracy of the surface will not be uniform if the spatial overlap between the occupied and virtual orbitals involved in the excitation has a strong conformational dependence; the excited state surface will collapse toward the ground state in regions where the overlap is very low. This characteristic is used to predict and to provide insight into the breakdown of excited state surfaces in the classic push-pull 4-(dimethylamino)benzonitrile molecule, as a function of twist angle. The breakdown is eliminated using a Coulomb-attenuated functional. Analogous situations will arise in many molecules.
机译:从轨道重叠的角度考虑了密度泛函理论中的激发态表面和电荷转移问题。对于常见的密度泛函近似,如果激发所涉及的占据轨道和虚拟轨道之间的空间重叠具有强烈的构象依赖性,则表面的精度将不均匀。在重叠非常低的区域中,激发态表面将朝基态塌陷。此特性可用来预测并提供对经典推挽式4-(二甲氨基)苄腈分子中受激态表面的破坏的了解,并以此作为扭转角的函数。使用库仑衰减功能可以消除故障。在许多分子中也会出现类似情况。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
代理获取

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