HF/6-31G\* calculations of bond lengths and vibrational frequencies are reported for the isoelectronic species CCC?-, NBN3to NFN+, OBeO'-to 0002+ and FBeF to FNF '+. Systematic trends are found as function of the central nuclear charge. The calculated R, and W, at this level are found to agree with
A theoretical study of the OSBO radical
✍ Scribed by Minh Tho Nguyen
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 355 KB
- Volume
- 205
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract A quasi‐classical trajectory study of the title reaction is reported using a global, double, many‐body expansion potential energy surface for HSO~2~. Calculations are presented for specific translational energies and rovibrational states of the reactants, showing that formations of H +
## Abstract We report a theoretical study on the reaction of ozone with hydroxyl radical, which is important in the chemistry of the atmosphere and in particular participates in stratospheric ozone destruction. The reaction is a complex process that involves, in the first stage, a pre‐reactive hydr
Ab initio SCF and MP2 calculations have been performed on the structural and energetic properties of HsO-2C0. Three possible energy minima were found, all forming almost linear hydrogen bonds. The most stable species was observed when both carbon monoxide monomers were attached to water via the carb