Quantum scattering studies of long-lived resonances for the reaction Ne+H[sup +][sub 2][r arrow]NeH[sup +]+H

Journal Article · Tue Feb 15 04:00:00 EST 1994 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.466467· OSTI ID:5350246

Kress, J D; Walker, R B ^[1]; Hayes, E F; Pendergast, P ^[2]

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1. Theoretical Division (T-12, MS B268), Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
2. Department of Chemistry, The Ohio State University, Columbus, Ohio 43210 (United States)

The bending-corrected rotating linear model (BCRLM) is used to investigate the reaction of neon with H[sup +][sub 2] ([ital v]=0--3) using three different fits to the [ital ab] [ital initio] 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 [ital v]=0 and 1 are nearly identical for all three potential-energy surfaces over a wide range of temperatures. However, the integrated rates from [ital 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. The more accurate of the three fits to the [ital ab] [ital initio] potential-energy surface (obtained using the functional form of Aguado and Paniagua) is also used to obtain converged results for total angular momentum [ital J]=0 employing the adiabatically adjusting, principal axis, hyperspherical (APH) formulation of Pack and Parker for quantum reactive scattering in three dimensions (3D). An eigenlifetime analysis of these 3D scattering results reveals numerous resonances with lifetimes of 1 ps or more. While this resonance structure is sensitive to the details of the potential energy surface, with appropriate Gaussian averaging over the total scattering energy, the cumulative reaction probabilities (CRPs) are not very sensitive to changes in the potential energy surface.

• OSTI ID: 5350246
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 100:4; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CATIONS
CHARGED PARTICLES
CHEMICAL REACTIONS
CROSS SECTIONS
ELECTRON TRANSFER
ELEMENTS
FLUIDS
GASES
HYDROGEN IONS
HYDROGEN IONS 1 PLUS
IONS
NEON
NONMETALS
QUANTIZATION
RARE GASES
RESONANCE
SCATTERING