|
The present version is only a slight update from the first one
from March 2006. The main change concerns the dipole moment
components. The Ga conformer is probably the lowest
energy conformer of n-propanol. According to older
conventions, this conformer is also known as Gt
conformer. Upper case letters refer to the orientation of
the methyl group, lower case letters to that of the OH group.
A greatly extended spectroscopic investigation on the
rotational spectrum of n-propanol was carried
out by
(1) Z. Kisiel, O. Dorosh, A. Maeda, I. R. Medvedev,
F. C. De Lucia, E. Herbst, B. J. Drouin, J. C. Pearson,
and S. T. Shipman,
2010 Phys. Chem. Chem. Phys. 12, 8329.
Interaction described below were cause by the Gg
and Gg' conformers, and accurate energy differences
were determined among these. Energy differences of
Aa and Ag to the Ga conformer
are only approximately known from
(2) K. Kahn and T. C. Bruice,
2005 ChemPhysChem 6, 487.
The experimental data have still been taken from
(3) A. Maeda, F. C. De Lucia, E. Herbst, J. C. Pearson,
J. Riccobono, E. Trosell, and R. K. Bohn,
2006 Astrophys. J. Suppl. Ser. 162, 428.
A small number of transitions were taken from
(4) W. F. White,
1975 NASA Tech. Note D-7904, 121.
The spectroscopic model appears to be reliable up to
J = 50 and
Ka = 15. At higher values of
Ka, rapidly increasing deviations have been
encountered even at lower J. On the other hand, it is
conceivable that predictions for transitions with lower
Ka may be reliable up to somewhat higher
J. NOTE:
The partition functions takes into consideration only
the ground vibrational state of the Ga conformer.
Estimates of correction factors due to the contributions
of other conformers are available.
The dipole moment was reported in (1).
|