skip to main content

SciTech ConnectSciTech Connect

Title: Chemical reaction versus vibrational quenching in low energy collisions of vibrationally excited OH with O

Quantum scattering calculations are reported for state-to-state vibrational relaxation and reactive scattering in O + OH(v = 2 − 3, j = 0) collisions on the electronically adiabatic ground state {sup 2}A′′ potential energy surface of the HO{sub 2} molecule. The time-independent Schrödinger equation in hyperspherical coordinates is solved to determine energy dependent probabilities and cross sections over collision energies ranging from ultracold to 0.35 eV and for total angular momentum quantum number J = 0. A J-shifting approximation is then used to compute initial state selected reactive rate coefficients in the temperature range T = 1 − 400 K. Results are found to be in reasonable agreement with available quasiclassical trajectory calculations. Results indicate that rate coefficients for O{sub 2} formation increase with increasing the OH vibrational level except at low and ultralow temperatures where OH(v = 0) exhibits a slightly different trend. It is found that vibrational relaxation of OH in v = 2 and v = 3 vibrational levels is dominated by a multi-quantum process.
Authors:
; ;  [1] ;  [2]
  1. Department of Chemistry, University of Nevada Las Vegas, Las Vegas, Nevada 89154 (United States)
  2. Theoretical Division (T-1, MS B221), Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
Publication Date:
OSTI Identifier:
22251415
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 19; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICAL METHODS AND COMPUTING; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANGULAR MOMENTUM; APPROXIMATIONS; CHEMICAL REACTIONS; COLLISIONS; CROSS SECTIONS; ENERGY DEPENDENCE; GROUND STATES; POTENTIAL ENERGY; PROBABILITY; QUENCHING; RELAXATION; SCATTERING