Bending and Si-N stretching potential curxes are calculated for a series of ground and excited states of HSiN and HNSi using the MRD CI method. The less stable HSiN isomer is found to have several very lo\\-lying (r, a\*) states, whereas HNSi is predicted to hale its lo\\est sinSlet-sin&% vertical t
A theoretical investigation of the excited states of the H2O2 molecule
β Scribed by Ernst-Albrecht Reinsch
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 246 KB
- Volume
- 141
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
Ab initio calculations for a series of excited states of the HZ02 molecule have been performed in order to discuss some recent photofragmentation experiments with laser light. For understanding these experiments the direction of the transition moments is of great interest, as well as the possibility of a HOO...H fragmentation.
π SIMILAR VOLUMES
Ab-initio CI caIcuIations were performed to determine the potential curves of the lowest excimer states of Ar2 \_ The moIecuIar ortitals were determined by a SCF czakulation using a non empirical atomic pseudopotential proposed by Durand and Barthekt-Then extemive CI ca!cufatiocs were performed acco