ENERGY SPLITTING PATTERNS AND STATISTICAL WEIGHTS FOR THE BENZENE DIMER
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Date
2007
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
Based on recent {\textit {ab initio}} results,}} {\textbf {110,}} 10345, (2006) and R. A. DiStasio Jr., G. von Helden, R. P. Steele, and M. Head-Gordon {\textit {Chem. Phys. Lett.}} (2007), doi: 10.1016/j.cplett.2007.02.034.} the benzene dimer is predicted to have a distorted $al T$-shaped equilibrium structure; one benzene ring forming the ``stem'' of the ``$al T$'' and the other forming the ``cap.'' The barriers for several tunneling pathways, such as stem-bending, cap-torsion and stem-torsion, have been calculated. In this talk the energy splitting patterns, and nuclear spin statistical weights, that characterize such tunneling pathways will be discussed. Comparison with high resolution spectra will be made for (C$_6$H$_6$)$_2$, (C$_6$D$_6$)$_2$, and C$_6$H$_6$-C$_6$D$_6$.
Description
Author Institution: Steacie Institute for Molecular Sciences,; National Research Council of Canada, Ottawa,; Ontario K1A 0R6, Canada; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6,; D-14195 Berlin, Germany