Correction to “Hot Band Spectroscopy of the Formyl Cation

Addition/Correction pubs.acs.org/JPCA

Correction to “Hot Band Spectroscopy of the Formyl Cation, H12C16O+” Christopher F. Neese,* Peter S. Kreynin, and Takeshi Oka* J. Phys. Chem. A 2013, 117 (39), 9899−9907. DOI: 10.1021/jp312879f S Supporting Information *

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In our previous paper on HCO+, several molecular constants were incorrectly coded for the SPFIT1 program. The effect of this error is that the original effective Hamiltonian is a transformation of the corrected effective Hamiltonian. As a result, the encoding errors had no effect on calculated line frequencies, and the original spectroscopic constants are related to the corrected spectroscopic constants by a linear transformation. Specifically, the l-dependent contribution to the energy from Bυ and Dυ was omitted for the 0110, 0111, 1110, and 1111 vibrational states. Furthermore, a portion of the contribution from g1 to the 1110 and 1111 vibrational states was also omitted. As a result, the original values of Bυ for the affected vibrational states are too large by 2Dυ and the original values for Gυ are too small by Bυ + Dυ for the 0110, 0111 states and Bυ + Dυ − g1 for the 1110 and 1111 states. The errors in Gυ result in corrections to the spectroscopic constants in the expansion of Gυ. The corrected values for the affected spectroscopic constants are provided in Table 1. Data files for the corrected fit are provided as Supporting Information.

REFERENCES

(1) Pickett, H. M. The Fitting and Prediction of Vibration-Rotation Spectra with Spin Interactions. J. Mol. Spectrosc. 1991, 148, 371−377.

Table 1. Corrected Spectroscopic Constants for HCO+ ω1 ω2 ω3 x12 x23 x13 y122 y123 0110 0111 1110 1111

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Vibrational Constants (cm−1) 3224.62609(74) 845.09331(40) 2217.17342(13) −24.03335(55) 0.00831(70) −26.49923(79) −0.02322(12) 0.26751(26) Bυ (MHz) 44676.98159(76) 44374.46100(103) 44339.41690(181) 44040.015(106)

ASSOCIATED CONTENT

* Supporting Information S

SPFIT input and output files for the corrected fit are provided as Supporting Information. This material is available free of charge via the Internet at http://pubs.acs.org/.

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ACKNOWLEDGMENTS We are grateful to Per Jensen, whose interest in this work led us to uncover this error. © 2014 American Chemical Society

Published: July 2, 2014 5358

dx.doi.org/10.1021/jp505658c | J. Phys. Chem. A 2014, 118, 5358−5358