A 3-DIMENSIONAL QUANTUM-MECHANICAL STUDY OF THE O- INFINITE-ORDER SUDDEN APPROXIMATION AND NOVEL ADIABATIC APPROACHES VS. QUASI-CLASSICAL TRAJECTORIES(HO2 ATMOSPHERIC REACTION )
Ajc. Varandas et H. Szichman, A 3-DIMENSIONAL QUANTUM-MECHANICAL STUDY OF THE O- INFINITE-ORDER SUDDEN APPROXIMATION AND NOVEL ADIABATIC APPROACHES VS. QUASI-CLASSICAL TRAJECTORIES(HO2 ATMOSPHERIC REACTION ), Chemical physics letters, 295(1-2), 1998, pp. 113-121
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.