The importance of isotope-dependent transmission coefficients in calculating low-temperature isotope effects

Donald G. Truhlar, Aron Kuppermann, John Dwyer

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

We compare conclusions which may be drawn from our previous work (Truhlar et al. [5]), on the collinear H + H2 reaction concerning practical calculations of isotope effects with conclusions drawn by Wu et al. [1]. 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.

Original languageEnglish (US)
Pages (from-to)683-688
Number of pages6
JournalMolecular Physics
Volume33
Issue number3
DOIs
StatePublished - Sep 1977

Bibliographical note

Funding 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.

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