Isobutane Infrared Bands: Partial Rotational Assignments, ab Initio Calculations, and Local Mode Analysis.

Peter F BernathDror M BittnerEdwin L Sibert Iii

Published in: The journal of physical chemistry. A (2019)

High-resolution infrared spectra of the symmetric top isobutane CH(CH3)3 were assigned with the help of ab initio calculations. The strong parallel band ν5(a1) with an origin at 1396.54741(76) cm-1 and the ν4(a1) mode, the CH2 scissors, at 1478.20363(41) cm-1 were rotationally analyzed. The bands in the C-H stretching region were assigned with the help of an anharmonic calculation and a local mode analysis.

Keyphrases

high resolution
density functional theory
room temperature
molecular dynamics
monte carlo