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A b i n i t i o study for the structure of propane and the n -propyl radical

1979; American Institute of Physics; Volume: 71; Issue: 5 Linguagem: Inglês

10.1063/1.438580

1520-9032

J. Pacansky, Michel Dupuis,

Molecular Spectroscopy and Structure

A b initio calculations are presented for three possible conformations of the n-propyl radical. The completely optimized geometry and total energy for each conformation is found by using the gradient method. The theoretical results show that the conformations are energetically very close to each other. This agrees with experimental studies on the n-propyl radical in rare gas matrices but disagrees with experiments performed in solutions.