J. Phys. Chem. A 2010, 114, 8021
8021
2010, Volume 114A C. L. Adams, H. Schneider, and J. M. Weber*: Correction: Vibrational Autodetachment-Intramolecular Vibrational Relaxation Translated Into Electronic Motion Page 4017 Section 4.3 of the paper contains a small error. Although the description of the process for calculating the hindered rotor levels of nitromethane anion is correct, the numerical values
shown in Table 1 and in Figure 10 are not. The low lying states of the hindered rotor with finite barrier (953 cm-1) are nearly triply degenerate up to ca. 680 cm-1. The correct Table 1 and Figure 10 are shown below.
TABLE 1: Lowest Free and Hindered Internal Rotor Statesa quantum number
free internal rotor energy [cm-1]
hindered rotor energy [cm-1]
0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22
0 5.6 22.9 50.6 89.9 140.5 202.4 275.4 359.7 455.3 562.1 680.1 809.4 949.9 1101.7 1264.7 1439.0 1624.5 1821.2 2029.2 2248.4 2478.9 2720.6
106.41324 106.41329 106.41329 312.26122 312.26122 312.2647 503.1 503.2 503.2 676.2 676.2 677.6 821.0 831.2 831.2 936.9 936.9 984.5 1019.5 1093.8 1093.8 1200.1 1200.1
a The quantum numbers shown are |J| for the free internal rotor and V for the hindered rotor. The number of significant figures for the first six levels of the hindered rotor is high in order to show the degeneracy structure.
Figure 10. Comparison of the level structure in neutral and anionic CH3NO2. The numbers on the neutral levels show the magnitude of the POR quantum number, |J|, and the numbers on the anion levels show their torsional vibrational quantum number V.
We note that neither the main part of the paper, nor the modeling of the vibrational autodetachment spectra, nor any of the conclusions are touched by this error. 10.1021/jp105910s Published on Web 07/14/2010
