High resolution infrared spectroscopy and semi-experimental structures of Si2C3 and Ge2C3

Lutter, Volker; Gauss, Jürgen; Giesen, Thomas; Thorwirth, Sven

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https://hdl.handle.net/2142/59154 Copy

Description

Title

High resolution infrared spectroscopy and semi-experimental structures of Si2C3 and Ge2C3

Author(s)

• Lutter, Volker
• Gauss, Jürgen
• Giesen, Thomas
• Thorwirth, Sven

Issue Date

2014-06-18

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

en

Permalink

http://hdl.handle.net/2142/59154

DOI

https://doi.org/10.15278/isms.2014.WI04

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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