THE VALENCE FORCE FIELD OF $CX_{3}YZ_{2}$, AND THE VIBRATIONAL SPECTRA OF $CF_{3}NO_{2}$, AND $CBr_{*}NO_{2}$
Loading...
Date
1964
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
Kinetic and potential energy matrix elements are given in analytical form for the vibrations of balanced, non-axially symmetric $CX_{2}NO_{2}$ molecules. The matrix elements may be easily converted for use in $CX_{2}YZ_{2}$ molecules with symmetrically planar $CYZ_{2}. C_{2r}$ symmetry was used and its applicability examined. Potential energy constants obtained for $CF_{3}NO_{2}, CCl_{3}NO_{2}$, and $CBr_{3}NO_{2}$ yield calculated vibrational frequencies which agree with observed values to over 98%. The transferbility and uniquencess of the constants and the significance of the agreement is discussed. Geometry and s-character are examined in terms of the normal coordinate calculation. An empirical relationship is proposed for connecting electronegativity and atomic mass with changes in $YZ_{2}$ deformation frequencies.
Description
Author Institution: Spectroscopy Group, Propellants Laboratory; Space Sciences Laboratory, University of California; Spectroscopy Group, Picatinny Arsenal