Article ID Journal Published Year Pages File Type
1404529 Journal of Molecular Structure 2006 7 Pages PDF
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.

Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
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