{ital Ab} {ital initio} potential-energy surfaces and electron-spin-exchange cross sections for H-O{sub 2} interactions
- Computational Chemistry Branch, Space Technology Division, NASA Ames Research Center, Moffett Field, California 94035-1000 (United States)
- Thermosciences Institute, NASA Ames Research Center, Moffett Field, California 94035-1000 (United States)
Accurate quartet- and doublet-state potential-energy surfaces for the interaction of a hydrogen atom and an oxygen molecule in their ground states have been determined from an {ital ab} {ital initio} calculation using large-basis sets and the internally contracted multireference configuration interaction method. These potential surfaces have been used to calculate the H-O{sub 2} electron-spin-exchange cross section; the square root of the cross section (in {ital a}{sub 0}), not taking into account inelastic effects, can be obtained approximately from the expressions 2.390{ital E}{sup {minus}1/6} and 5.266{endash}0.708log{sub 10}({ital E}) at low and high collision energies {ital E} (in {ital E}{sub {ital h}}), respectively. These functional forms, as well as the oscillatory structure of the cross section found at high energies, are expected from the nature of the interaction energy. The mean cross section (the cross section averaged over a Maxwellian velocity distribution) agrees reasonably well with the results of measurements. {copyright} {ital 1996 The American Physical Society.}
- OSTI ID:
- 278511
- Journal Information:
- Physical Review A, Vol. 53, Issue 2; Other Information: PBD: Feb 1996
- Country of Publication:
- United States
- Language:
- English
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