A procedure is outlined for the calculation of molecular static electric polnrizabilities ir! excited singkt 2nd triplet states using the "finite perturbation theory" in conjunction with the CNDO/S CI method. Numerical results for the sound and the three lowest excited singlet and triplet states of
Electronic states of azulene and naphthalene calculated by CNDO/2 CI
β Scribed by Owen C. Hofer; R.M. Hedges
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 417 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
Transition energies and oscil!ator strengths were calculated for the singlet and triplet states of azulene and naphthalene within the CNDC/2 CI framework. The calculated phosphorescent radiation lifetimes for naphthalene and azulene are 14 seconds and 260 seconds. respectively.
π SIMILAR VOLUMES
The modified CNDO/Z method (CNDO/s) has been applied to study the electronic structure utd geometry of ortho-and meta-difluorobcnzcnes in their ground and first excited sinplct states. Calculated density matrices have been transformed into o-and n-bond orders by the technique suggested earlier. Bond
Full CI calculations are performed for ionized states, electronattached states and triplet excited states of HzO. The calcularions are compared with our recently developed SAC CI results. The trends of the results are found to be encoura\_ging.