Comparison of boundary-value and initial-value methods for the accurate quantum-mechanical solution of the collinear reactive scattering problem

D. J. Diestler; D. G. Truhlar; A. Kuppermann

doi:10.1016/0009-2614(72)80028-9

Comparison of boundary-value and initial-value methods for the accurate quantum-mechanical solution of the collinear reactive scattering problem

D. J. Diestler
, D. G. Truhlar
, A. Kuppermann

Chemistry (Twin Cities)

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

11 Scopus citations

Abstract

Quantum-mechanical nonreactive and reactive scattering probabilities determined by two independent numerical methods for the collinear H + H₂ reaction on a realistic potential-energy surface are in very good agreement. The results therefore provide a reliable touchstone for other independent calculations.

Original language	English (US)
Pages (from-to)	1-5
Number of pages	5
Journal	Chemical Physics Letters
Volume	13
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(72)80028-9
State	Published - Feb 1 1972

Bibliographical note

Funding Information:
‘. The authors are grateful to the National Science Foundatiop and to the United States Atomic Energy Commisioti fot generous support of this work. Some of the.calculations were ‘performed while Donald 6. Truhlar was at the A.A. Noyes Laboratory of Cheinical physics, California Institute of Technology.

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10.1016/0009-2614(72)80028-9

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title = "Comparison of boundary-value and initial-value methods for the accurate quantum-mechanical solution of the collinear reactive scattering problem",

abstract = "Quantum-mechanical nonreactive and reactive scattering probabilities determined by two independent numerical methods for the collinear H + H2 reaction on a realistic potential-energy surface are in very good agreement. The results therefore provide a reliable touchstone for other independent calculations.",

author = "Diestler, \{D. J.\} and Truhlar, \{D. G.\} and A. Kuppermann",

note = "Funding Information: {\textquoteleft}. The authors are grateful to the National Science Foundatiop and to the United States Atomic Energy Commisioti fot generous support of this work. Some of the.calculations were {\textquoteleft}performed while Donald 6. Truhlar was at the A.A. Noyes Laboratory of Cheinical physics, California Institute of Technology.",

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AU - Diestler, D. J.

AU - Truhlar, D. G.

AU - Kuppermann, A.

N1 - Funding Information: ‘. The authors are grateful to the National Science Foundatiop and to the United States Atomic Energy Commisioti fot generous support of this work. Some of the.calculations were ‘performed while Donald 6. Truhlar was at the A.A. Noyes Laboratory of Cheinical physics, California Institute of Technology.

PY - 1972/2/1

Y1 - 1972/2/1

N2 - Quantum-mechanical nonreactive and reactive scattering probabilities determined by two independent numerical methods for the collinear H + H2 reaction on a realistic potential-energy surface are in very good agreement. The results therefore provide a reliable touchstone for other independent calculations.

AB - Quantum-mechanical nonreactive and reactive scattering probabilities determined by two independent numerical methods for the collinear H + H2 reaction on a realistic potential-energy surface are in very good agreement. The results therefore provide a reliable touchstone for other independent calculations.

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Comparison of boundary-value and initial-value methods for the accurate quantum-mechanical solution of the collinear reactive scattering problem

Abstract

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