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Title: Complete bond force fields for trivalent and deltahedral cages: Group theory and applications to cubane, closo-dodecaborane, and buckminsterfullerene
Authors: Ceulemans, Arnout ×
Titeca, BC
Chibotaru, Liviu
Vos, Ingrid
Fowler, PW #
Issue Date: 13-Sep-2001
Publisher: American Chemical Society
Series Title: Journal of Physical Chemistry A vol:105 issue:36 pages:8284-8295
Abstract: Group theory is used to define complete force fields for deltahedral and trivalent molecular skeletons in terms of bond stretches, and bond stretches and slides, respectively. Analysis of ab initio Hessian matrices shows the delocalized nature of the force field in boranes and the relatively localized force field in C-60, where only interactions of bonds in adjacent rings or separated by at most three edges of the truncated icosahedron show significant interaction.
ISSN: 1089-5639
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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