Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory.
The article reports on the study which looks into the relevance of the time-dependent density functional theory (TDDFT) on the excitations of the charge transfer molecular complexes (CTMC). It states that TDDFT is particularly helpful in predicting the optical spectra and the excited state of molecu...
| Published in: | Journal of the American Chemical Society Vol. 131; no. 8; pp. 2818 - 2821 |
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| Main Authors: | , , |
| Format: | Article |
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American Chemical Society
3/4/2009
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| Subjects: | |
| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=37043225&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 37043225 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 3/4/2009 vid: 131 iid: 8 pid: 997 pub: American Chemical Society artinfo: ui: 37043225 10.1021/ja8087482 ppf: 2818 ppct: 3 formats: tig: atl: Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory. aug: au: Stein, Tamar Kronik, Leeor Baer, Roi affil: Institute of Chemistry and Fritz Haber Center for Molecular Dynamics, Hebrew University of Jerusalem, Jerusalem 91904, Israel Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel su: Charge transfer Density functionals Optical spectroscopy Electrons Functional analysis sug: subj: Charge transfer Density functionals Optical spectroscopy Electrons Functional analysis ab: The article reports on the study which looks into the relevance of the time-dependent density functional theory (TDDFT) on the excitations of the charge transfer molecular complexes (CTMC). It states that TDDFT is particularly helpful in predicting the optical spectra and the excited state of molecules. Meanwhile, it likewise shows several equations derived from the argument. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2009 holdings: @attributes: islocal: N |
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