期刊
CHEMICAL SCIENCE
卷 9, 期 19, 页码 4430-4443出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8sc00529j
关键词
-
资金
- European Union Horizon 2020 research and innovation programme [646176]
- LumoMat consortium through the FCPol-Resp project
The Bethe-Salpeter equation (BSE) formalism has been recently shown to be a valuable alternative to timedependent density functional theory (TD-DFT) with the same computing time scaling with system size. In particular, problematic transitions for TD-DFT such as charge-transfer, Rydberg and cyanine-like excitations were shown to be accurately described with BSE. We demonstrate here that combining the BSE formalism with the polarisable continuum model (PCM) allows us to include simultaneously linearresponse and state-specific contributions to solvatochromism. This is confirmed by exploring transitions of various natures (local, charge-transfer, etc.) in a series of solvated molecules (acrolein, indigo, p-nitroaniline, donor-acceptor complexes, etc.) for which we compare BSE solvatochromic shifts to those obtained by linear-response and state-specific TD-DFT implementations. Such a remarkable and unique feature is particularly valuable for the study of solvent effects on excitations presenting a hybrid localised/charge-transfer character.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据