Addition/Correction pubs.acs.org/JPCA
Correction to “Rate Coefficients of the HCl + OH → Cl + H2O Reaction from Ring Polymer Molecular Dynamics” Junxiang Zuo, Yongle Li,* Hua Guo, and Daiqian Xie* J. Phys. Chem. A 2016, 120 (20), 3433−3440. DOI: 10.1021/acs.jpca.6b03488 An inadvertent error was found in the original paper, where the electronic partition function for the RPMD rate coefficients (eq 7) missed a factor of 2 in the denominator. The correct equation should read as follows TS Q elec Reactant Q elec
=
2 2 + 2 exp( −205 K/T )
(7)
Consequently, the RPMD rate coefficients should be multiplied by a factor of 0.5. The correct RPMD rate coefficients from 200 to 1000 K are listed in Table 1 and replotted in Figure 1 here. From this figure, it is clear that the corrected RPMD rate coefficients are quite close to experimental values over 700 K, but they deviate more and more from the measurements with decreasing temperature. The correct electronic partition function was used in the CVT/μOMT calculations. From Figure 1, it is clear that although the error leads to a worse agreement with experiment at low temperatures, all discussion and main conclusions of the paper remain valid.
Figure 1. Corrected Figure 5: Comparison rate coefficients for the HCl + OH → Cl + H2O reaction. The theoretical results include RPMD (this work), CVT/μOMT PIP-NN PES (this work), CVT/CD-SCSAG,26 2D quantum on the YN PES,11 and ab initio master equation (ai ME).27 Experimental data are taken from Ravishankara et al. (expt 1),5 Molina et al. (expt 2),3 Husain et al. (expt 3),4 Sharkey et al. (expt 4),7 Battin-Leckerc et al. (expt 5),8 and Bryukov et al. (expt 6).9
Table 1. (Corrections to Table 2) Summary of RPMD Results for the Title Reactions Using PIP-NN PESa T/K kRPMD a
200 2.04 × 10−13
300 2.64 × 10−13
500 5.75 × 10−13
700 1.12 × 10−12
1000 2.27 × 10−12
All the rate coefficients are in the unit cm3·s−1.
© XXXX American Chemical Society
A
DOI: 10.1021/acs.jpca.7b05842 J. Phys. Chem. A XXXX, XXX, XXX−XXX
