The electronic and vibrational structures of the vis-UV transitions in the 1,3-dicyanomethylene croconate anion in terms of CASSCF and DFT theory. The Franck-Condon analysis of 12B1 → 12A2 and 12B1→ 22A2 transitions
- Auteur
- MAKOWSKI, Marcin1 ; PAWLIKOWSKI, Marek T1
[1] Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Krakow, Poland - Source
Chemical physics letters. 2003, Vol 376, Num 5-6, pp 631-637, 7 p ; ref : 20 ref
- CODEN
- CHPLBC
- ISSN
- 0009-2614
- Domaine scientifique
- General chemistry, physical chemistry; Atomic molecular physics; Condensed state physics
- Editeur
- Elsevier Science, Amsterdam
- Pays de publication
- Netherlands
- Type de document
- Article
- Langue
- English
- Mot clé (fr)
- Calcul ab initio Composé organique Dinitrile Energie transition Etude théorique Facteur Franck Condon Force oscillateur Longueur liaison Mode vibration Méthode CAS SCF Méthode fonctionnelle densité Radical libre organique anionique Spectre UV visible Spectre absorption Transition vibronique Croconique acide(1,3-bis[dicyanométhylène])
- Mot clé (en)
- Ab initio calculations Organic compounds Dinitrile Transition energy Theoretical study Franck-Condon factors Oscillator strengths Bond lengths Vibrational modes CAS SCF method Density functional method Organic radical anion Ultraviolet visible spectrum Absorption spectra Vibronic transition
- Mot clé (es)
- Dinitrilo Energía transición Método CAS SCF Radical libre orgánico aniónico Espectro UV visible Transición vibrónica
- Classification
- Pascal
- 001 Sciences exactes et technologie / 001B Physique / 001B30 Physique atomique et moleculaire / 001B30A Structure électronique des atomes, des molécules et de leurs ions: théorie / 001B30A15 Calculs et techniques mathématiques en physique atomique et moléculaire (sauf les calculs de corrélation électronique) / 001B30A15A Calculs ab initio
- Pascal
- 001 Sciences exactes et technologie / 001B Physique / 001B30 Physique atomique et moleculaire / 001B30A Structure électronique des atomes, des molécules et de leurs ions: théorie / 001B30A15 Calculs et techniques mathématiques en physique atomique et moléculaire (sauf les calculs de corrélation électronique) / 001B30A15E Théorie de la fonctionnelle de densité
- Pascal
- 001 Sciences exactes et technologie / 001B Physique / 001B30 Physique atomique et moleculaire / 001B30C Propriétés moléculaires et interactions avec les photons / 001B30C20 Spectres moléculaires / 001B30C20K Spectres dans le visible
- Pascal
- 001 Sciences exactes et technologie / 001B Physique / 001B30 Physique atomique et moleculaire / 001B30C Propriétés moléculaires et interactions avec les photons / 001B30C20 Spectres moléculaires / 001B30C20L Spectres dans l'ultraviolet
- Pacs
- 3115A
- Pacs
- 3115E
- Pacs
- 3320K
- Pacs
- 3320L
- Discipline
- Atomic and molecular physics
- Provenance
- Inist-CNRS
- Base de données
- PASCAL
- Identifiant INIST
- 14946944
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1016/S0009-2614(03)01039-X 
https://dx.doi.org/10.1016/S0009-2614(03)01039-X
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