Experiments proved that the reaction of HOCl + HCl was very slow in the gas phase, but on ice surface it was rapid. In this work the ice catalysis of HOCl + HCl reaction was investigated by using ab initio molecular orbital theory. We applied the Hartree-Fock self-consistent field and the second-ord
✦ LIBER ✦
Ab initio Study of (H2O)1,2×HCl: Accurate Energetic and Frequency Shift of HCl.
✍ Scribed by M. E. Alikhani; B. Silvi
- Publisher
- John Wiley and Sons
- Year
- 2003
- Weight
- 51 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0931-7597
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