A comparative molecular orbital study on the low lying singlet and triplet states of ethylene oxide
β Scribed by Paul Mezey; Roy E. Kari; Azucena S. Denes; Imre G. Csizmadia; Ratnakar K. Gosavi; Otto P. Strausz
- Publisher
- Springer
- Year
- 1975
- Tongue
- English
- Weight
- 401 KB
- Volume
- 36
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
At the MP2/6-3 I G( d,p) level of theory using complex orbitals, the lowest-lying (bound) singlet state of H,O'+ is the linear 'As state 2 with an O-H bond distance of 1.199 A. 1 is estimated to be x 46 kcal/mol higher in energy than the lowest-lying %; state 2 of HzO'+. 1 and 2 are compared to the
Preliminary ab initio MRCI potential-energy curves are presented for the low-lying doublet states of the molecular ions GaF + and GaC! + correlating with the dissociation asymptotes Ga + (IS, 3p) + F, C1 (2p). The two lowest 2E+ states are bound and arise from avoided intersections between the repul
who also provided NMR investigations and the SH-C 14 H 28 -COOH material. This work has been financially supported by the Deutsche Forschungsgemeinschaft (SFB 424).