A test of transition state theory against exact quantum mechanical calculations1 1 This work was supported in part by the United States Atomic Energy Commission, Report Code No. CALT-767P4-74.

D. G. Truhlar; A. Kuppermann

doi:10.1016/0009-2614(71)85049-2

A test of transition state theory against exact quantum mechanical calculations¹ 1 This work was supported in part by the United States Atomic Energy Commission, Report Code No. CALT-767P4-74.

D. G. Truhlar, A. Kuppermann

Chemistry (Twin Cities)

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

63 Scopus citations

Abstract

Transition state theory is tested against accurate rate constants for the collinear H + H₂ reaction on a realistic potential energy surface. For this reaction the theory is fairly accurate at high temperatures but is very inaccurate at low temperatures.

Original language	English (US)
Pages (from-to)	269-272
Number of pages	4
Journal	Chemical Physics Letters
Volume	9
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(71)85049-2
State	Published - May 1 1971

Bibliographical note

Funding Information:
*-This work was supporttid in part by the United States’ Atomic Energy Co&n&&on, Report Code No. CALT-76?P4-74. **’ Co&‘&&ion No. 4184.

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abstract = "Transition state theory is tested against accurate rate constants for the collinear H + H2 reaction on a realistic potential energy surface. For this reaction the theory is fairly accurate at high temperatures but is very inaccurate at low temperatures.",

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