A close inspection of the charge-transfer excitation by TDDFT with various functionals: An application of orbital- and density-based analyses

作者：Nitta Hiroya^*; Kawata Isao

来源：Chemical Physics, 2012, 405: 93-99.

DOI：10.1016/j.chemphys.2012.06.016

• Charge-transfer excitation
• Time-dependent density functional theory
• Natural transition orbitals
• Charge difference density
• Transition density

In order to clarify the origin of the excited state properties gained by time-dependent density functional theory (TDDFT) with various functionals, we investigate them in terms of the orbital-and density-based properties: natural transition orbitals (NTO), transition density (TD), and charge difference density (CDD). We focus on the spectra of N-phenylpyrrole: a molecule in which the charge transfer (CT) excitations are included in its excited states. As a reference, we also analyze the spectra of naphthalene: a molecule whose excited states are characterized with local excitations (LE). Throughout the analyses with NTO, TD and CDD, we clarify the distinguished nature of the CT spectra and its origin gained by the long range corrected (LC) TDDFT.

• 出版日期2012-9-11