Experimental and theoretical studies of the low-lying electronic states of the simplest benzylic amide [2]catenane
โ Scribed by Albert Manfred Brouwer; Wybren Jan Buma; Roland Caudano; Marianna Fanti; Charles-Andres Fustin; David A. Leigh; Aden Murphy; Petra Rudolf; Francesco Zerbetto; Jurriaan Mathijs Zwier
- Book ID
- 108430764
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 272 KB
- Volume
- 238
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Ab initio CI calculations have been performed for the X \* Z', A \*R, and B' \*Z\* states of MgH, correlating ordy the three valence electrons. This procedure is found to give good agreement with experimental data. In particular, we fmd that the B' state is w&ly bound with re = 4.9 au and exhibits s
Extended MC SCF computations of the CAS SCF type have been performed on four energetically low-lying electronic states of Her?+ dications. The X 'Z + ground state is predicted to be thermodynamically stable by 0.72 eV, while the a 'II and A 'II excited states represent metastable species with barrie