High levels of ab initio molecular orbital theory have been used to study the structures, binding energies, vibrational frequencies and equilibrium constants of hydrogen peroxide-water dimers. The geometries of the different possible conformers were optimized at the HF/6-3 1 1 + + G (2d, 2p) level o
An ab initio molecular orbital study of the structure and vibrational frequencies of methyl copper hydride, CH3CuH
β Scribed by Geoffrey E. Quelch; Ian H. Hillier
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 407 KB
- Volume
- 121
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
The geometrical parameters for SnX, (X = Cl, Br, 1) and SnXl have been optimized at the SCF and CI levels using non-empirical pseudopotentials and a basis set of double-zeta plus polarization quality. For the neutral molecules the geometrical parameters are in agreement with the experimental values,
The equilibrium structures, vibrational spectra, and heats of formation for CH OCl and CH ClO have been estimated using high levels of ab initio molecular 3 3 orbital theory. The lowest energy isomer is found to be CH OCl, and its heat of 3 formation is estimated to be y13.5 " 2 kcal mol y1 , in goo