2012-04-16 ■ 論文 論文 Graeme Henkelman, Andri Arnaldsson, and Hannes Jónsson, Theoretical calculations of CH4 and H2 associative desorption from Ni(111): Could subsurface hydrogen play an important role? J. Chem. Phys. 124, 044706 (2006). Harmonic TST について述べている論文。