Article
Contrasting Patterns of Coupling between the CH Stretches and the Large-Amplitude Motions in the Molecules, CH3NH2, CH3OH2+ and CH3CH2radical Dot
Chemical Physics Letters
Document Type
Article
Publication Date
3-16-2015
Disciplines
Abstract
In each of the title molecules, torsional and inversion tunneling occurs between six equivalent minima. The coupling between these large-amplitude motions and the CH stretch vibrations stems from the variation of the CH stretching force constants as a function of the torsional and inversion coordinates. First principles 2D maps of the variation of the CH-stretch force constants are reported. Although the torsional barriers differ by more than a factor of 20, the torsion–inversion–vibration coupling is similar for two of the species, CH3NH2 and CH3CH2, but is much weaker and qualitatively different in form for the third species, CH3OH2+.
Citation Information
Mahesh B. Dawadi, Ram S. Bhatta and David S. Perry. "Contrasting Patterns of Coupling between the CH Stretches and the Large-Amplitude Motions in the Molecules, CH3NH2, CH3OH2+ and CH3CH2radical Dot" Chemical Physics Letters Vol. 624 (2015) p. 53 - 58 Available at: http://works.bepress.com/david_perry/1/