Electronic Absorption Spectroscopy And Franck-condon Simulations For Hc7h And Mec7h

Haenni, Benjamin C.

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https://hdl.handle.net/2142/50945 Copy

Description

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.

Issue Date

2014-06-19

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/50945

DOI

https://doi.org/10.15278/isms.2014.RI11

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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