IN PURSUIT OF THE FAR-INFRARED SPECTRUM OF CYANOGEN ISO-THIOCYANATE, NCNCS, UNDER THE INFLUENCE OF THE ENERGY LEVEL DISLOCATION DUE TO QUANTUM MONODROMY
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Date
2010
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
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 \mbox{mono\-dromy-induced} dislocation of the energy level pattern at the top of the potential energy hump, S.~C.~Ross~and~J.~Koput, Phys. Chem. Chem. Phys., 2010, DOI:10.1039/ B922023B}. 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 $\mu_{\rm a}$ and $\mu_{\rm b}$ 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.
Description
Author Institution: Department of Physics, The Ohio State University, Columbus Ohio, 43210-1106, USA; Department of Physics and Centre for Laser, Atomic, and; Molecular Sciences, University of New Brunswick, P.O. Box 4400; Fredericton NB E3B 5A3, Canada; Department of Chemistry, Adam Mickiewicz University; 60-780 Poznan, Poland