Erratum: 3-Phonon Scattering Pathways for Vibrational Energy Transfer in Crystalline RDX (The Journal of Physical Chemistry A (2021) 125:35 (7723-7734) DOI: 10.1021/acs.jpca.1c03225)

Abstract

Recently, we reported 3-phonon scattering rates (G?d1) and mode-to-mode scattering rates (G?d1,?d3) in crystalline RDX. However, we have since identified three errors in the code used to calculate the scattering rates for all modes and, in the process of making these corrections, made one change to improve the consistency in an implementation detail. Specifically, the errors were (i) an incorrect unit of bond stiffness, (ii) an incorrect conversion from Cartesian to fractional coordinates during the calculation of the third-order force constants, and (iii) incorrect use of atom coordinates in one of the terms in the lattice dynamical equations instead of the unit cell coordinates. The additional improvement we made was (iv) a consistent value of 2.6 Å for the cutoff distances for all bonds in the N-C-C-N improper dihedral instead of different values for each bond. All of these changes affect the scattering rates for all modes but the main conclusions of the paper remain unchanged. Namely, the low frequency modes up to 102 cm-1 transfer ~96% of their nonequilibrium vibrational energy to other low frequency modes up to 102 cm-1, and the mid-frequency modes that constitute crystal distortions such as N-N stretching, ring bending, NO2 scissoring, CN stretching, and CH2 rocking and twisting are the likely doorway modes that transfer the majority of the energy to NN bands. However, the substantial revisions to other ancillary results in the paper warranted the publication of the present corrections. After addressing these errors, we repeated all calculations described in the article. The tables and figures presented in this correction are based on the corrected model, and this applies also to figures in the Supporting Information to this correction. The differences between the original and the corrected version of the article are listed in the following: (Formula Presented) (Table Presented) (Figure Presented).