THE RENNER-TELLER-INDUCED PREDISSOCIATION OF HCO (A)OVER-TILDE-(2)A'') - WAVEPACKET CALCULATIONS USING NEW AB-INITIO POTENTIAL-ENERGY SURFACES

Authors
LOETTGERS A UNTCH A STUMPF M SCHINKE R WERNER HJ BAUER C ROSMUS P
Citation
A. Loettgers et al., THE RENNER-TELLER-INDUCED PREDISSOCIATION OF HCO (A)OVER-TILDE-(2)A'') - WAVEPACKET CALCULATIONS USING NEW AB-INITIO POTENTIAL-ENERGY SURFACES, Chemical physics letters, 230(3), 1994, pp. 290-298
Citations number
34
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
230
Issue
3
Year of publication
1994
Pages
290 - 298
Database
ISI
SICI code
0009-2614(1994)230:3<290:TRPOH(>2.0.ZU;2-E
Abstract
We present first results for the Renner-Teller-induced predissociation of HCO(A 2A'') using new ab initio potential energy surfaces for the A(2A'') and the X(2A') states. The quantum mechanical dynamics calcula tions are performed in the time-dependent representation with the CO b ond distance being fixed. The linewidths and final rotational state di stribution of CO following the decay of various highly excited bending states of HCO(A 2A'') agree with recent experimental data. The dissoc iation mechanism is discussed in terms of the topology of the X(2A')-s tate potential energy surface.