Ab initio study on the isopropyl radical

J. Pacansky, Michel Dupuis

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Abstract

Ab initio UHF calculations were performed on seven conformations of the isopropyl radical which were generated by rotations of the two methyl groups, respectively. For each conformation, all of the geometric parameters were optimized using the gradient method. The calculations show that all seven conformation are separated by very small differences in energy. Furthermore, the planarity and the potential energy required for a pyramidal distortion of the radical center is quite different for each conformation.

Original languageEnglish
Pages (from-to)1867-1872
Number of pages6
JournalJournal of Chemical Physics
Volume73
Issue number4
Publication statusPublished - 1980

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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