Quantum scattering studies of long‐lived resonances for the reaction Ne+H+2→NeH++H

Autor:	Robert B. Walker, Phil Pendergast, Joel D. Kress, Edward F. Hayes
Rok vydání:	1994
Předmět:	Neon chemistry Ab initio quantum chemistry methods Scattering General Physics and Astronomy chemistry.chemical_element Scattering theory Physical and Theoretical Chemistry Atomic physics Adiabatic process Resonance (particle physics) Charged particle Ion
Zdroj:	The Journal of Chemical Physics. 100:2728-2742
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.466467
Popis:	The bending‐corrected rotating linear model (BCRLM) is used to investigate the reaction of neon with H+2 (v=0–3) using three different fits to the abinitio potential‐energy surface computed by Urban, Jaquet, and Staemmler. Numerous long‐lived scattering resonances are found for each surface. The number and position of these scattering resonances are found to be sensitive to the relatively small differences among these three surfaces. These BCRLM results demonstrate how the rich resonance structure that appears in the partial cross sections is washed out in the total cross section. The integrated rates for reactivity from v=0 and 1 are nearly identical for all three potential‐energy surfaces over a wide range of temperatures. However, the integrated rates from v=2 and 3 exhibit significant differences among the potential‐energy surfaces. A vibrationally adiabatic hyperspherical model of the trapped resonance states provides insight into the nature and contribution of these resonances to reactive scattering...
Databáze:	OpenAIRE
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