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Title:ROVIBRONIC VARIATIONAL CALCULATIONS OF THE NITRATE RADICAL
Author(s):Changala, Bryan
Contributor(s):Stanton, John F.; Baraban, Joshua H
Subject(s):Radicals
Abstract:In recent years, sophisticated diabatic Hamiltonians have been developed in order to understand the low-energy vibronic level structure of the nitrate radical (chem{NO_3}), which exhibits strong coupling between the ~{X} and doubly degenerate ~{B} states. Previous studies have reproduced the observed vibronic level positions up to 2000 wn~above the zero-point level, yet the rotational structure has remained uninvestigated with ab initio methods. In this talk, we present calculations of the $Ngeq0$ rovibronic structure of low-lying vibronic states of chem{NO_3}, in which complicated rovibrational and Coriolis interactions have been observed. Our results include calculations using both adiabatic and diabatic Hamiltonians, enabling a direct comparison between the two. We discuss extensions of our treatment to include spin-orbit and spin-rotation effects.
Issue Date:23-Jun-15
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:ACS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/79460
Date Available in IDEALS:2016-01-05


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