Diabatic 1 'A" and 2 'A" states have been generated for \*tie H2S molecule, along a local mode of asymmetric dissociation. The calculations obtain a bound 1 'A" state crossing a repulsive 2 'A" state, with a Landau-Zoner probability of transition between them of 99%, in accord with recent analyses o
Evaluation of the coupling constants between the 2 1Ag (S1) and 1 1Bu (S2) states for diphenylhexatriene and diphenyloctatetraene
β Scribed by Takao Itoh
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 285 KB
- Volume
- 159
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
The S, (2 '4) and St ( I 'B,) fluorescence intensities for diphenylhexatriene and diphenyloctatetraene in room temperature solvents with different polarizabilities have been analyzed quantitatively with a refined treatment. The coupling constants between the S1 and S2 states have been evaluated to be 140 and 90 cm-' for diphenylhexatriene and diphenyloctatetraene, respectively. These values are compared with those obtained from the fluorescence quantum yields and lifetimes.
π SIMILAR VOLUMES
The shape and maxima of these spectra at 830 + 10 nm were the same in all three solvents. The energy of the S, (2 '4) state was found at 13200 + 300 cm-'. The fluorescence quantum yields of all-tram-g-carotene for the above-mentioned solvents are equal to (O.SkO.2) x 10Vs, (0.8kO.2) x lo-' and (2.O
This study was funded by Spanish MEC under the programs CTQ2009-06968 and Consolider SAUUL CSD2007-00013. The experiments were carried out at the SGIker laser facility of the UPV/ EHU.
A complete-model-space (CMS) valence-universal coupledcluster (VU-CC) method is applied to the problem of calculating the energies and wavefUnctions for the 2s2 'S and 2p2 'S quasidegenerate states of Be. The difficulties encountered with this problem have supported the viewpoint that CMS formulatio
The potential energy curves and changes in electronic structures along a coordinate consisting of C=C stretching and C-C shrinking are examined for the 1 tAg and 2 tAg states of trans-polyenes ranging from hexatriene to dodecahexaene by the ab initio molecular orbital method. The shapes of the calcu