Open Access Article
This Open Access Article is licensed under a Creative Commons Attribution 3.0 Unported Licence
Correction: Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface
Jun
Li
*a,
Changjian
Xie
b and
Hua
Guo
b
aSchool of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China. E-mail: jli15@cqu.edu.cn
bDepartment of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA
First published on 7th February 2020
Abstract
Correction for ‘Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface’ by Jun Li et al., Phys. Chem. Chem. Phys., 2017, 19, 23280–23288.
We have discovered an inadvertent error in our code for computing the thermal rate coefficients by the quasi-classical trajectory (QCT) method. As a result, the corresponding QCT results in Fig. 6 of our original publication1 were incorrect. The corrected QCT rate coefficients are now included in the new Fig. 6 below, which replaces the original Fig. 6. Reference 24 in the original publication is listed below as ref. 2. While the corrected QCT results are in less good agreement with the results from the canonical variational transition-state theory (CVT) with micro-canonical optimized multidimensional tunneling correction (μOMT), both theoretical results are significantly lower than the experimental upper limit value. Thus, our original conclusions are not affected by this correction.
 | ||
| Fig. 6 Comparison of the CVT/μMT and QCT rate coefficients (note the log scale) as a function of the inverse temperature. The experimental upper limit value of Husain and Kirsch2 at room temperature is given for comparison. | ||
The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.
References
- J. Li, C. Xie and H. Guo, Phys. Chem. Chem. Phys., 2017, 19, 23280–23288 RSC
.
- D. Husain and L. J. Kirsch, Trans. Faraday Soc., 1971, 67, 2025 RSC
| This journal is © the Owner Societies 2020 |