A 3-DIMENSIONAL QUANTUM-MECHANICAL STUDY OF THE O- INFINITE-ORDER SUDDEN APPROXIMATION AND NOVEL ADIABATIC APPROACHES VS. QUASI-CLASSICAL TRAJECTORIES(HO2 ATMOSPHERIC REACTION )

We present a quantum mechanical, three-dimensional infinite-order-sudd en-approximation study of the O + HO2 reaction using a recently report ed HO3 double many-body expansion potential energy surface. The reacti on is treated as coplanar, for which a 3D treatment represents still a reduced dimensionality analysis. The results are compared with experi mental data and previously reported quasiclassical trajectory calculat ions which employed the same potential. Novel adiabatic approaches hav e also been developed. In comparison with the trajectory calculations and experiment, the agreement of the adiabatic results is good. Striki ng deficiencies are noted for the sudden approximation near the reacti on threshold. (C) 1998 Elsevier Science B.V. All rights reserved.