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

Donald G. Truhlar; Aron Kuppermann; John Dwyer

doi:10.1080/00268977700100641

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

Donald G. Truhlar, Aron Kuppermann, John Dwyer

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	683-688
Number of pages	6
Journal	Molecular Physics
Volume	33
Issue number	3
DOIs	https://doi.org/10.1080/00268977700100641
State	Published - 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.

Publisher link

10.1080/00268977700100641

Find It

Find It at U of M Libraries

Cite this

@article{ebf027a7633b41bb93a0013a051194d4,

title = "The importance of isotope-dependent transmission coefficients in calculating low-temperature isotope effects",

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.",

author = "Truhlar, {Donald G.} and Aron Kuppermann and John Dwyer",

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.",

year = "1977",

month = sep,

doi = "10.1080/00268977700100641",

language = "English (US)",

volume = "33",

pages = "683--688",

journal = "Molecular Physics",

issn = "0026-8976",

publisher = "Taylor and Francis Ltd.",

number = "3",

}

TY - JOUR

T1 - The importance of isotope-dependent transmission coefficients in calculating low-temperature isotope effects

AU - Truhlar, Donald G.

AU - Kuppermann, Aron

AU - Dwyer, John

N1 - 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.

PY - 1977/9

Y1 - 1977/9

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84916012795&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84916012795&partnerID=8YFLogxK

U2 - 10.1080/00268977700100641

DO - 10.1080/00268977700100641

M3 - Article

AN - SCOPUS:84916012795

SN - 0026-8976

VL - 33

SP - 683

EP - 688

JO - Molecular Physics

JF - Molecular Physics

IS - 3

ER -

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

Abstract

Bibliographical note

Publisher link

Find It

Other files and links

Fingerprint

Cite this