Ab initio classical trajectory study of H2CO→H2+CO dissociation
✍ Scribed by Wei Chen; William L. Hase; H.Bernhard Schlegel
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 547 KB
- Volume
- 228
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
The ion-molecule complex (COS): is predicted to be bound by a 2o3e bond between two sulfur atoms. The lowest energy structure has C1 symmetry with a S-S distance of 2.866 A at the UHF/6-31G\* level. The calculated binding energy at the [PMP4/ 6-31 +G\*] +ZPC level (19.9 kcal/mol) is in good agreemen
Classical trajectory calculations for the rotational excitation'of CO and Hz by collision &ith He have been carried out and compared to the accurate qu&~m mechanics1 cfculations of other workers The grecment is rasonably encourngig, although some irther&t limitations of this strictly classical appro