: |
: |
|---|
MANFRED WINNEWISSER, BRENDA P. WINNEWISSER, IVAN R. MEDVEDEV, FRANK C. DE LUCIA, Department of Physics, The Ohio State University, Columbus Ohio, 43210-1106, USA; STEPHEN C. ROSS, Department of Physics and Centre for Laser, Atomic, and Molecular Sciences, University of New Brunswick, P.O. Box 4400, Fredericton NB E3B 5A3, Canada; AND JACEK KOPUT, Department of Chemistry, Adam Mickiewicz University, 60-780 Poznan, Poland.
Quantum Monodromy has a strong impact on the ro-vibrational energy levels of chain molecules whose bending potential energy function has the form of the bottom of a champagne bottle (i.e. with a hump or punt) around the linear configuration. NCNCS is a particularly good example of such a molecule and clearly exhibits a distinctive mono\-dromy-induced dislocation of the energy level pattern at the top of the potential energy hump. The generalized semi-rigid bender (GSRB) wave functions are used to show that the expectation values of any physical quantity which varies with the large amplitude bending coordinate will also have mono\-dromy-induced dislocations. This includes the electric dipole moment components. High level ab initio calculations not only provided the molecular equilibrium structure of NCNCS, but also the electric dipole moment components µ a and µ b as functions of the large-amplitude bending coordinate. The calculated expectation values of these quantities indicate large ro-vibrational transition moments that will be discussed in pursuit of possible far-infrared bands. To our knowledge there is no NCNCS infrared spectrum reported in the literature.