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High-resolution Fourier transform infrared (FTIR) spectrum of the v11 band of 13C2H4
Author
Kok, Hui Ching
Supervisor
Tan, Augustine Tuck Lee
Abstract
The infrared spectra of π11 band of 13C2H4 ranging from 2910 cm-1 to 3020 cm-1 was collected and analysed using the high-resolution Fourier transform infrared (FTIR) spectroscopy with a resolution of 0.0063 cm-1. A total of 585 unperturbed infrared absorption lines were assigned and fitted. Using Watsonβs A-reduced Hamiltonian in the Ir representation, improved rovibrational constants, specifically rotational constants B and C; and quartic terms πΏπ½ and πΏπ for upper state ( π£11= 1) were derived. The root-mean-square deviation of the fit in this work is at 0.00080 cm-1, which is lower than the accuracy of the measurements of the spectral line positions of Β± 0.001 cm-1. The band centre of the π11 band of 13C2H4, ππ, was determined as 2969.602782 Β± 0.000072 cm-1 for the upper state π£11=1.
In addition, the rovibrational constants of the upper state π£11=1 state derived from this work also agreed and aligned closely with the computational calculations using the MP2/cc-pVQZ and B3LYP/cc-pVQZ levels of theory. The improved constants reported in this work can be used as a reference for future works on ethylene and its isotopologues.
In addition, the rovibrational constants of the upper state π£11=1 state derived from this work also agreed and aligned closely with the computational calculations using the MP2/cc-pVQZ and B3LYP/cc-pVQZ levels of theory. The improved constants reported in this work can be used as a reference for future works on ethylene and its isotopologues.
Date Issued
2019
Call Number
QD96.I5 Kok
Date Submitted
2019