THEORETICAL 3D STUDY OF TRANSITION-STATE RESONANCES FOR THE H-2 REACTION USING 2 COUPLED DIABATIC POTENTIAL-ENERGY SURFACES(H)

Authors
VARANDAS AJC YU HG
Citation
Ajc. Varandas et Hg. Yu, THEORETICAL 3D STUDY OF TRANSITION-STATE RESONANCES FOR THE H-2 REACTION USING 2 COUPLED DIABATIC POTENTIAL-ENERGY SURFACES(H), Chemical physics letters, 259(3-4), 1996, pp. 336-341
Citations number
35
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
259
Issue
3-4
Year of publication
1996
Pages
336 - 341
Database
ISI
SICI code
0009-2614(1996)259:3-4<336:T3SOTR>2.0.ZU;2-H
Abstract
A 3D time-dependent wavepacket propagation method has been used to stu dy the transition state resonances on the two coupled diabatic states of the H-3 DMBE potential energy surface. We report 14 zero-bend reson ances which are found to be in good agreement with the corresponding r esults calculated using only the lowest adiabatic sheet of the DMBE po tential energy surface.