کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1404529 1501914 2006 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Calculation of kinetic energy functions for the ring-twisting and ring-bending vibrations of tetralin and related molecules
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Calculation of kinetic energy functions for the ring-twisting and ring-bending vibrations of tetralin and related molecules
چکیده انگلیسی

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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 798, Issues 1–3, 23 October 2006, Pages 27–33
نویسندگان
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