TY - JOUR
T1 - Absorption spectra for collinear (nonreactive) H3
T2 - Comparison between quantal and classical calculations
AU - Engel, V.
AU - Bacic, Z.
AU - Schinke, R.
AU - Shapiro, M.
PY - 1985
Y1 - 1985
N2 - Absorption spectra for the collinear (nonreactive) H+H2→ H3#→H+H2 are calculated quantum mechanically, using the Siegbahn-Liu-Truhlar-Horowitz (SLTH) ab initio potential and a model H*3 surface as the ground and excited H 3 surface, respectively. They are compared to classical spectra previously computed by Mayne, Poirier, and Polanyi using the same potential energy surfaces [J. Chem. Phys. 80, 4025 (1984)]. The spectra are calculated at several collision energies and for both H+H2 (v=0) and H+H 2 (v=1). The quantal and classical spectra are shown to agree with respect to basic features and trends. Nevertheless, the two sets of spectra differ considerably in their overall appearance because of some purely quantum aspects of the H+H2 system.
AB - Absorption spectra for the collinear (nonreactive) H+H2→ H3#→H+H2 are calculated quantum mechanically, using the Siegbahn-Liu-Truhlar-Horowitz (SLTH) ab initio potential and a model H*3 surface as the ground and excited H 3 surface, respectively. They are compared to classical spectra previously computed by Mayne, Poirier, and Polanyi using the same potential energy surfaces [J. Chem. Phys. 80, 4025 (1984)]. The spectra are calculated at several collision energies and for both H+H2 (v=0) and H+H 2 (v=1). The quantal and classical spectra are shown to agree with respect to basic features and trends. Nevertheless, the two sets of spectra differ considerably in their overall appearance because of some purely quantum aspects of the H+H2 system.
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U2 - 10.1063/1.448653
DO - 10.1063/1.448653
M3 - Article
AN - SCOPUS:36549098478
SN - 0021-9606
VL - 82
SP - 4844
EP - 4849
JO - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
IS - 11
ER -