The vibrational frequencies, molecular geometry and thermodynamic properties of the actinide tetrahalides
β Scribed by R.J.M. Konings; D.L. Hildenbrand
- Book ID
- 117624496
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 80 KB
- Volume
- 271-273
- Category
- Article
- ISSN
- 0925-8388
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π SIMILAR VOLUMES
The structure of the recently prepared formyl cyanide molecule has been determined by ab initio calculations up to the level of split valence plus polarization with inclusion of electron correlation (6\_31G\*MP3). The 6-31G\*MP3 geometry is: r,(CN) = 1.160, r.(C-C) = 1.476, r,(CO)= 1.207, r,(CH)= 1.
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