Calculation of kinetic energy functions for the ring-twisting and ring-bending vibrations of tetralin and related molecules Academic Article

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(, *) excited states are presented. 2006 Elsevier B.V. All rights reserved.

authors

• Laane, Jaan

published proceedings

• JOURNAL OF MOLECULAR STRUCTURE

author list (cited authors)

• Yang, J., & Laane, J.

citation count

• 10

complete list of authors

• Yang, Juan||Laane, Jaan

publication date

• October 2006

publisher

• Elsevier  Publisher

published in

• JOURNAL OF MOLECULAR STRUCTURE  Journal

keywords

• 1,4-benzodioxan
• Kinetic Energy Functions
• Ring-bending
• Ring-twisting
• Tetralin
• Vector Methods

Digital Object Identifier (DOI)

• 10.1016/j.molstruc.2006.07.024

start page

• 27

end page

• 33

volume

• 798

issue

• 1-3

URL

• http://dx.doi.org/10.1016/j.molstruc.2006.07.024