We compare conclusions which may be drawn from our previous work (Truhlar et al. ), on the collinear H + H2 reaction concerning practical calculations of isotope effects with conclusions drawn by Wu et al. . We present calculations designed to elucidate the differences in conclusions. We suggest that one should not assume that accurate isotope effects for reactions involving H and D can be calculated from transition state theory using transmission coefficients equal to unity, especially at room temperature and lower temperatures.
Bibliographical noteFunding Information:
t Research supported in part by the National Science Foundation under grant No. MPS7506416 and by the U.S. Energy Research and Development Agency, Report Code CALT-767P4-143. Alfred P. Sloan Research Fellow ; JILA Visiting Fellow. w Contribution number 5267.