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NATURE OF TORSION-INVERSION COUPLING IN CH$_3$NH$_2$, CH$_3$OH$_2^+$ AND CH$_3$CH$_2\cdot$

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/38226

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Title: NATURE OF TORSION-INVERSION COUPLING IN CH$_3$NH$_2$, CH$_3$OH$_2^+$ AND CH$_3$CH$_2\cdot$
Creators: Bhatta, Ram S; Gao, Amy; Perry, David S
Issue Date: 2009
Abstract: 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($\tau$) and trigonometric functions of the torsional angle($\alpha$). 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$_3$NH$_2$, CH$_3$OH$_2^+$ and CH$_3$CH$_2\cdot$ 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$_3$CH$_2\cdot$ to 838 cm$^{-1}$ for CH$_3$OH$_2^+$ to 1837 cm$^{-1}$ for CH$_3$NH$_2$. The dominant torsion-inversion coupling term in all cases has the form $\tau{cos3}\alpha$.
URI: http://hdl.handle.net/1811/38226
Other Identifiers: 2009-FB-04
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