期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 8, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4742765
关键词
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资金
- Netherlands Organization for Scientific Research (NWO) via the Vici program
- Dutch National Computing Facilities (NCF)
- PhLAM (Laboratoire de Physique des Lasers, Atomes et Molecules, Unite Mixte de Recherche de l'Universite de Lille 1 et du CNRS)
The electronic spectrum of the CUO molecule was investigated with the IHFSCC-SD (intermediate Hamiltonian Fock-space coupled cluster with singles and doubles) method and with TD-DFT (time-dependent density functional theory) employing the PBE and PBE0 exchange-correlation functionals. The importance of both spin-orbit coupling and correlation effects on the low-lying excited-states of this molecule are analyzed and discussed. Noble gas matrix effects on the energy ordering and vibrational frequencies of the lowest electronic states of the CUO molecule were investigated with density functional theory (DFT) and TD-DFT in a supermolecular as well as a frozen density embedding (FDE) subsystem approach. This data is used to test the suitability of the FDE approach to model the influence of different matrices on the vertical electronic transitions of this molecule. The most suitable potential was chosen to perform relativistic wave function theory in density functional theory calculations to study the vertical electronic spectra of the CUO and CUONg(4) with the IHFSCC-SD method. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4742765]
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