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Title:High resolution infrared spectroscopy and semi-experimental structures of Si2C3 and Ge2C3
Author(s):Lutter, Volker; Gauss, Jürgen; Giesen, Thomas; Thorwirth, Sven
Subject(s):Comparing theory and experiment
Abstract:Molecular species of group 14 elements e.g. carbon, silicon, and germanium are well suited to study cumulenic bond properties and to compare experimental results with high level quantum chemical calculations. In our recent investigation of SiC$_3$Si and GeC$_3$Ge, a high resolution laser spectrometer has been used to record rotationally resolved spectra of selected isotopologues at 5 $\mu$m.\\ We derived semi-empirical values for Si-C and Ge-C bond distances based on spectroscopic data and corresponding zero-point vibrational corrections calculated at the CCSD(T)/cc-pVXZ level of theory (with X = T and Q). Comparison of semi-empirical structural parameters with those from quantum chemical calculations reveals very good agreement for both molecules. Relativistic effects are found negligible for SiC$_3$Si and small for GeC$_3$Ge.
Issue Date:2014-06-18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Lutter, V.; Thorwirth, S.; Gauss, J.; Giesen, T. HIGH RESOLUTION INFRARED SPECTROSCOPY AND SEMI-EXPERIMENTAL STRUCTURES OF Si2C3 AND Ge2C3. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.WI04
Genre:Conference Paper / Presentation
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-12-08

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