Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1404529 | Journal of Molecular Structure | 2006 | 7 Pages |
Abstract
Vector methods have been developed for the computation of the kinetic energy (reciprocal reduced mass) expressions for the ring-twisting and ring-bending vibrations of bicyclic molecules in the tetralin family. The definitions of the bond vectors in terms of these coordinates are presented. Both one- and two-dimensional kinetic energy surfaces have been calculated for tetralin and 1,4-benzodioxan and both are significantly coordinate dependent. The results for the S0 electronic ground states and S1(π, π*) excited states are presented.
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Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Juan Yang, Jaan Laane,