The existence and stability of singlet tetramethylene biradicals: an ab initio MCSCF/MP2 study
β Scribed by Fernando Bernardi; Andrea Bottoni; Paolo Celani; Massimo Olivucci; Michael A. Robb; Alessandro Venturini
- Book ID
- 107736488
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 618 KB
- Volume
- 192
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
A b inztio SCF calculations of the equilibrium geometries have been carried out on nine possible isomers of MHzN2, where M = C or Si, and compared with the results of MNDO calculations. The results for the carbon compounds are in good agreement with available experimental data, but in the case of th
Large basis and weIl\_correiated ab initio electronic structure cdlcuiations have been performed on the simple h&(I) salts, h&F2 and Mg2CI,. The electron withdrswing power of the halogens gives rise to significant metal-metal bonding and consequently these as yet unobservccl. univalent salts are cal