Energy levels for pseudorotation and their application to cyclopentane, tetrahydrofuran and 1,3-dioxolan
- 1 January 1972
- journal article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 68, 1875-1889
- https://doi.org/10.1039/f29726801875
Abstract
The energy levels for free and for hindered pseudorotation have been obtained by matrix diagonalisation. The problem has been solved both by factorisation of the Hamiltonian and without this approximation. Differences arise between the two sets of results, which indicates that pseudorotational parameters obtained from a factored Hamiltonian may have systematic errors. The calculated energy levels have been applied to cyclopentane, tetrahydrofuran and 1,3-dioxolan.Keywords
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