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Correlation study of Franck-Condon barriers associated with electron self-exchange reactions with ionization potentials and electron affinities and experimental Born-Oppenheimer potentials |
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| Institution: | 1. Institute of Theoretical Chemistry, Shandong University, Jinan, 250100, China;2. Department of Chemistry, Qufu Normal University, Qufu, 273165, China;1. Department of Food Science and Technology, Center of Rural Sciences, (CCR), Federal University of Santa Maria (UFSM), Prédio 42, Sala 3211, Av. Roraima, n° 1000, 97105-900 Santa Maria, RS, Brazil;2. Department of Rural Education and Rural Extension, CCR, UFSM, Prédio 44, Sala 5118, Av. Roraima, n° 1000, 97105-900 Santa Maria, RS, Brazil;1. University of Chemistry and Technology Prague, Faculty of Food and Biochemical Technology, Department of Food Analysis and Nutrition, Technicka 3, 166 28, Prague, Czech Republic;2. The Scotch Whisky Research Institute, Research Avenue North, Riccarton, EH14 4AP, United Kingdom |
| Abstract: | An accurate theoretical scheme for obtaining directly the Franck-Condon barrier associated with the electron self-exchange reaction from ionization potentials and electron affinities is presented. Applicability is tested using some diatomic molecular redox couples. The corresponding ionization potentials and electron affinities are obtained from the Born-Oppenheimer potential energy curves which are directly determined from the experimental vibration-rotational spectroscopic data. The Franck-Condon barriers are calculated for the electron self-exchange reactions and are also compared with those from other theoretical methods. |
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