𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio molecular orbital calculations of the energetic, structural, vibrational and electronic properties of some hydrogen bonded complexes of water, ammonia and hydroxylamine

✍ 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.


πŸ“œ SIMILAR VOLUMES


Ab initio calculations of the structural
✍ L.M. Nxumalo; T.A. Ford πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 794 KB

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

Ab initio molecular orbital calculations
✍ Thomas A. Ford πŸ“‚ Article πŸ“… 2009 πŸ› Elsevier Science 🌐 English βš– 350 KB

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

Structure, vibrational frequencies and t
✍ O. MΓ³; M. YÑñez; I. Rozas; J. Elguero πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 686 KB

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