Nature of Torsion-Inversion Coupling in CH_3NH_2, CH_3OH_2^+ and CH_3CH_2\cdot

Details Nature of Torsion-Inversion Coupling in CH_3NH_2, CH_3OH_2^+ and CH_3CH_2\cdot Nature of Torsion-Inversion Coupling in CH_3NH_2, CH_3OH_2^+ and CH_3CH_2\cdot

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..confefb04b&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

Physics

Dynamics

Scientific paper

Two-dimensional torsion-inversion surfaces for methylamine, protonated methanol and ethyl radical were calculated and fit to a function containing a polynomial in the inversion angle(τ) and trigonometric functions of the torsional angle(α). Calculations were done at the B3LYP, MP2, and CCSD(T) levels with the 6-311++G(d,p) and 6-311++G(3df, 2p) basis sets and partial optimization. CH_3NH_2, CH_3OH_2^+ and CH_3CH_2\cdot have G_{12} symmetry with 6-equivalent minima which are located by the various calculations at inversion angles 6.5 to 11; 42 to 45.5 and 52.5 to 55 degrees respectively on either side of planar. The three molecules have very different barriers to inversion ranging from no barrier for CH_3CH_2\cdot to 838 cm^{-1} for CH_3OH_2^+ to 1837 cm^{-1} for CH_3NH_2. The dominant torsion-inversion coupling term in all cases has the form τ{cos3}α.

Affiliated with

Also associated with

No associations

Rating

Nature of Torsion-Inversion Coupling in CH_3NH_2, CH_3OH_2^+ and CH_3CH_2\cdot does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Nature of Torsion-Inversion Coupling in CH_3NH_2, CH_3OH_2^+ and CH_3CH_2\cdot, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Nature of Torsion-Inversion Coupling in CH_3NH_2, CH_3OH_2^+ and CH_3CH_2\cdot will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1641158