Quantum mechanical rate coefficients for the Cl + H2 reaction

Steven L. Mielke; Thomas C. Allison; Donald G. Truhlar; David W. Schwenke

doi:10.1021/jp960782b

Quantum mechanical rate coefficients for the Cl + H₂ reaction

Steven L. Mielke, Thomas C. Allison, Donald G. Truhlar, David W. Schwenke

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

77 Scopus citations

Abstract

We present quantal reaction rate coefficients obtained from well-converged cumulative reaction probabilities calculated by an algebraic variational method for total angular momentum J in the range 0-6 and obtained from the separable-rotation approximation for J ≠ 6. These results are used to test variational transition state theory calculations with optimized multidimensional tunneling contributions and are compared to experiment.

Original language	English (US)
Pages (from-to)	13588-13593
Number of pages	6
Journal	Journal of physical chemistry
Volume	100
Issue number	32
DOIs	https://doi.org/10.1021/jp960782b
State	Published - Aug 8 1996

Access

10.1021/jp960782b

OpenUrl availability

Full text

Cite this

@article{27743e5b705b481f89275aa4a50dc677,

title = "Quantum mechanical rate coefficients for the Cl + H2 reaction",

abstract = "We present quantal reaction rate coefficients obtained from well-converged cumulative reaction probabilities calculated by an algebraic variational method for total angular momentum J in the range 0-6 and obtained from the separable-rotation approximation for J ≠ 6. These results are used to test variational transition state theory calculations with optimized multidimensional tunneling contributions and are compared to experiment.",

author = "Mielke, {Steven L.} and Allison, {Thomas C.} and Truhlar, {Donald G.} and Schwenke, {David W.}",

year = "1996",

month = aug,

day = "8",

doi = "10.1021/jp960782b",

language = "English (US)",

volume = "100",

pages = "13588--13593",

journal = "Journal of physical chemistry",

issn = "0022-3654",

publisher = "American Chemical Society",

number = "32",

}

TY - JOUR

T1 - Quantum mechanical rate coefficients for the Cl + H2 reaction

AU - Mielke, Steven L.

AU - Allison, Thomas C.

AU - Truhlar, Donald G.

AU - Schwenke, David W.

PY - 1996/8/8

Y1 - 1996/8/8

N2 - We present quantal reaction rate coefficients obtained from well-converged cumulative reaction probabilities calculated by an algebraic variational method for total angular momentum J in the range 0-6 and obtained from the separable-rotation approximation for J ≠ 6. These results are used to test variational transition state theory calculations with optimized multidimensional tunneling contributions and are compared to experiment.

AB - We present quantal reaction rate coefficients obtained from well-converged cumulative reaction probabilities calculated by an algebraic variational method for total angular momentum J in the range 0-6 and obtained from the separable-rotation approximation for J ≠ 6. These results are used to test variational transition state theory calculations with optimized multidimensional tunneling contributions and are compared to experiment.

UR - http://www.scopus.com/inward/record.url?scp=33750105711&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33750105711&partnerID=8YFLogxK

U2 - 10.1021/jp960782b

DO - 10.1021/jp960782b

M3 - Article

AN - SCOPUS:33750105711

SN - 0022-3654

VL - 100

SP - 13588

EP - 13593

JO - Journal of physical chemistry

JF - Journal of physical chemistry

IS - 32

ER -

Quantum mechanical rate coefficients for the Cl + H₂ reaction

Abstract

Access

OpenUrl availability

Other files and links

Fingerprint

Cite this