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Calculations of potential barriers using the SCF Xα SW method NH3 and H2O2

✍ Scribed by Ulf Wahlgren

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
525 KB
Volume
20
Category
Article
ISSN
0009-2614

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✦ Synopsis

Calculations of barriers and conformations using the SCF XCY SW method are discussed. Results of calculations of the inve+m barrier in ammonia and the barrier to internal ratation oi hydrogen peroxide using different sets of sphere radii are also prescnteci and discussed. These barriers arc heavily dependent on the choice of sphere radii, but this dependence is due to the way the totat energy is computed in the exjsting progiams.

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