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Title:Nuclear Dynamics Of Flexible Cyclic Molecules: Conformational Space, Pseudorotational And Rotational Motions Of Dioxolanes, Dithiolanes And Oxathiolanes
Author(s):Paoloni, Lorenzo
Contributor(s):Maris, Assimo; Rampino, Sergio
Subject(s):Mini-symposium: Large Amplitude Motions
Abstract:In this contribution, an application of the ring puckering coordinates (originally devised by Cremer and Pople) to the construction of one dimensional and two dimensional (2D) cuts of the potential energy surfaces (PESs) and to the characterisation of pseudorotational and rotational motions of five-term ring systems is proposed. Firstly, an analysis of 2D-PESs is presented. Special care is devoted to the aspect of symmetry in such 2D-PESs, and analytical formulations of the computed 2D-PESs using suitable functional forms with a limited set of parameters are provided. Secondly, solutions of each of the time-independent nuclear Schr\"odinger equations associated with the pseudorotational motions of three five-term ring systems are illustrated and discussed. In order to take into account the interplay between pseudorotational and rotational motions, the nuclear hamiltonian matrices are formulated for the azimuthal quantum numbers $J = 0$ and $J = 1$. The nuclear hamiltonian matrices are constructed and diagonalized using a Python program developed by the authors.
Issue Date:2021-06-24
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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