Ab initio study for the structure of propane and the n-propyl radical

J. Pacansky, Michel Dupuis

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

Ab 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.

Original languageEnglish
Pages (from-to)2095-2098
Number of pages4
JournalJournal of Chemical Physics
Volume71
Issue number5
Publication statusPublished - 1979

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Propane
propane
Conformations
Noble Gases
rare gases
Gradient methods
gradients
matrices
geometry
Geometry
energy
Experiments

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Ab initio study for the structure of propane and the n-propyl radical. / Pacansky, J.; Dupuis, Michel.

In: Journal of Chemical Physics, Vol. 71, No. 5, 1979, p. 2095-2098.

Research output: Contribution to journalArticle

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