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

Citation
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
Citations number
32
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
295
Issue
1-2
Year of publication
1998
Pages
113 - 121
Database
ISI
SICI code
0009-2614(1998)295:1-2<113:A3QSOT>2.0.ZU;2-U
Abstract
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.