期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 15, 期 7, 页码 4140-4155出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.9b00286
关键词
-
资金
- European Research Council under the European Union's Horizon 2020 research and innovation program (ERC-CoG MULTIPROSMM) [725184]
- Strategie d'Attractivite Durable [SAD18006 - LnCPLSMM]
- Rennes Metropole
- National Science Foundation [CHE-1560881]
Complete and restricted active space self-consistent field (CAS-/RAS-SCF) wave function methods are applied for the calculation of circular dichroism (CD) and circularly polarized luminescence (CPL) of a series of molecules comprising four organic ketones, the chiral cobalt(III) complex [Co(en)(3)](3+), and the europium(III) complex [Eu(DPA)(3)](3-). The ab initio results are in good agreement with the experimental data and previous results obtained with Kohn-Sham density functional theory in the case of the spin-allowed transitions. CD and CPL properties are calculated ab initio for the spin-forbidden transitions of both a transition metal and a lanthanide complex.
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