TY - JOUR
T1 - The Renner-Teller-induced predissociation of HCO(Ã 2A′). Wavepacket calculations using new ab initio potential energy surfaces
AU - Loettgers, A.
AU - Untch, Agathe
AU - Stumpf, Michael
AU - Schinke, Reinhard
AU - Werner, Hans-Joachim
AU - Rosmus, Pavel
AU - Bauer, Cornelia
PY - 1994/11/25
Y1 - 1994/11/25
N2 - We present first results for the Renner-Teller-induced predissociation of HCO(à 2A′) using new ab initio potential energy surfaces for the à (2A′) and the X̃(2A') states. The quantum mechanical dynamics calculations are performed in the time-dependent 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 (à 2A′) agree with recent experimental data. The dissociation mechanism is discussed in terms of the topology of the X̃ (2A')-state potential energy surface.
AB - We present first results for the Renner-Teller-induced predissociation of HCO(à 2A′) using new ab initio potential energy surfaces for the à (2A′) and the X̃(2A') states. The quantum mechanical dynamics calculations are performed in the time-dependent 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 (à 2A′) agree with recent experimental data. The dissociation mechanism is discussed in terms of the topology of the X̃ (2A')-state potential energy surface.
UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-44949273022&partnerID=MN8TOARS
U2 - 10.1016/0009-2614(94)01164-8
DO - 10.1016/0009-2614(94)01164-8
M3 - Article
SN - 0009-2614
VL - 230
SP - 290
EP - 298
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3
ER -