A theoretical eht study of the coloured isomeric forms of a spiropyran
β Scribed by Bernard Tinland; Claude Decoret
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 193 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
Ab initio molecular orbital calculations have been used to determine the structure of protonated ozone. Four stable minima were found on the 03H+ singlet potential energy surface. Three forms correspond to ozone protonated at the central oxygen ((22") or at the terminal oxygen (two C, isomers, E and
The bent form of the CuOZ complex is investigated using ab initio multi-reference singly and doubly excited CI calculations. The equilibrium geometry and vibrational frequencies are determined. The ground state is characterized by charge transfer from the Cu 4s orbital to the in-plane antibonding n