The Renner-Teller-induced predissociation of HCO(Ã 2A′): Wavepacket calculations using new ab initio potential energy surfaces
✍ Scribed by Andrea Loettgers; Agathe Untch; Michael Stumpf; Reinhard Schinke; Hans-Joachim Werner; Cornelia Bauer; Pavel Rosmus
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 873 KB
- Volume
- 230
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
We present first results for the Renner-Teller-induced predissociation of HCO( A 'A" ) using new ab initio potential energy surfaces for the W(*A" ) and the R('A' ) states. The quantum mechanical dynamics calculations are performed in the timedependent representation with the CO bond distance being fixed. The linewidths and final rotational state distribution of CO following the decay of various highly excited bending states of HCO (A 'A" ) agree with recent experimental data. The dissociation mechanism is discussed in terms of the topology of the %(2A' )-state potential energy surface.