Ab initio molecular orbital calculations of the energetic, structural, vibrational and electronic properties of some hydrogen bonded complexes of water, ammonia and hydroxylamine
β Scribed by G.A. Yeo; T.A. Ford
- Book ID
- 108008903
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 674 KB
- Volume
- 50
- Category
- Article
- ISSN
- 1386-1425
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The structures of a number of possible dimers of sulphur dioxide have been optimized by means of a series of ab initio molecular orbital calculations. The relative interaction energies and the numbers of negative eigenvalues of each model computed as part of the vibrational analysis have enabled us
The properties of a number of electron donor-acceptor and hydrogen-bonded complexes formed between sulphur dioxide and the series of molecules ammonia, water, hydrogen fluoride, phosphine, hydrogen sulphide and hydrogen chloride have been determined by means of ab initio molecular orbital calculatio
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