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Title:Electronic Absorption Spectroscopy And Franck-condon Simulations For Hc7h And Mec7h
Author(s):Haenni, Benjamin C.
Contributor(s):McMahon, Robert J.; Stanton, John F.; Shaffer, Christopher J.
Subject(s):Matrix isolation (and droplets)
Abstract:Highly unsaturated carbon chains of the HC$_{n}$H family are important to the studies of combustion chemistry and the interstellar medium (ISM). Several members of this family (n=2,4,6) have been detected in the ISM by infrared spectroscopy. We have successfully matrix-isolated HC$_{7}$H and MeC$_{7}$H species and studied them using electronic absorption, FTIR, and EPR spectroscopy. The ground state potential energy surface was explored using ab initio (CCSD(T)/cc-pVTZ (fc)) methods to discover triplet minima for both species. Equation of motion coupled cluster calculations (EOM-CCSD/ANO1) of low-lying excited states allowed for Franck-Condon simulations. The comparison of the simulated spectra to the vibronic progression observed experimentally in the UV/Vis spectra permits assignment of a linear ground state triplet structure for both HC$_{7}$H and MeC$_{7}$H.
Issue Date:2014-06-19
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Haenni, B.C.; McMahon, R.J.; Stanton, J.F.; Shaffer, C.J. ELECTRONIC ABSORPTION SPECTROSCOPY AND FRANCK-CONDON SIMULATIONS FOR HC7H and MeC7H. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.RI11
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/50945
DOI:10.15278/isms.2014.RI11
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/
Date Available in IDEALS:2014-09-17
2015-04-14


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