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Vibration-rotational structures of hydrogen cyanide (HCN) and carbon disulfide (CS2) using high-resolution Fourier transform infrared (FTIR) spectroscopy
Author
Huang, Debiao
Supervisor
Tan, Augustine Tuck Lee
Abstract
The infrared spectra of the linear molecules: hydrogen cyanide (H12C14N) and carbon disulfide (12C32S2) were recorded and analyzed. A high-resolution Fourier transform infrared (FTIR) spectroscopy was used to obtain the spectrum with a resolution of 0.0063 cm-1 . The 𝜈1 and 𝜈2 bands of H12C14N were recorded from a region of wavenumber 3730 cm-1 to 3930 cm-1 and 620 cm-1 to 810 cm-1, respectively whereas the 2𝜈2 + 𝜈3 and 𝜈1 + 2𝜈2 + 𝜈3 – 𝜈1 bands of 12C32S2 were recorded from wavenumber 2275 cm-1 to 2380 cm-1 . In total, a number of 306 rovibrational transitions were assigned using a non-linear least-square fitting analysis. A set of rotation-vibration energy expression and rotational constants were derived for both polyatomic molecules of H12C14N and 12C32S2. The root-mean-square (rms) deviation for the fit was 0.000380 cm-1 for 𝜈1 and 𝜈2 bands of H12C14N and the rms deviation of the fit for 2𝜈2 + 𝜈3 and 𝜈1 + 2𝜈2 + 𝜈3 – 𝜈1 of 12C32S2 bands were 0.000341 cm-1 and 0.000772 cm-1, respectively. The band centers of the 𝜈1 and 𝜈2 bands of H12C14N were 713.461523 ± 0.000077 cm-1 and 3311.475567 ± 0.00011 cm-1, respectively. The band centers for 2𝜈2 + 𝜈3 and 𝜈1 + 2𝜈2 + 𝜈3 – 𝜈1 bands of 12C32S2 were found to be 2324.548988 ± 0.000068 cm-1 and 2302.88673 ± 0.00017 cm-1 , respectively. The rotational constants for both bands of 12C32S2 from this work were more accurately determined than those present in the literature.
Date Issued
2018
Call Number
QD96.I5 Hua
Date Submitted
2018