## Abstract Coupled‐cluster calculations are used to compute the energy of conversion between the neutral and the zwitterionic forms of β‐carboline. The stability of the different species is discussed in terms of charge separation and aromatic character, which is related to magnetic criteria. By me
Electronic structure of ground and excited states of isoelectronic traps
✍ Scribed by R.A. Faulkner; P.J. Dean
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 534 KB
- Volume
- 1-2
- Category
- Article
- ISSN
- 0022-2313
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📜 SIMILAR VOLUMES
Using a recently modified INDO method the equilibrium intermolecular distance and heats of formation of various types of molecular complexes (CT, HB, CTTS, etc.) have been calculated. The results obtained are in reasonable agreement with available ab initio studies.
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