Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 47(18), p. 32031-32041, 2016
DOI: 10.1039/c6cp03306g
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Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A′ potential energy surface
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Abstract
RPMD rate coefficients are consistent with exact QM calculations, indicating that a reliable potential energy surface is desirable to reproduce experiment.