Variational basis-set calculations of accurate quantum mechanical reaction probabilities

David W. Schwenke, Kenneth Haug, Donald G. Truhlar, Yan Sun, John Zhang, Donald J. Kouri

Research output: Contribution to journalArticle

Abstract

We have formulated and implemented a variational method for quantum mechanical reactive scattering calculations using square integrable (ℒ2) basis sets to expand the reactive amplitude density. We demonstrate the new method by presenting two calculations for the three-dimensional H + H2 reaction. In the first we show that variational calculations with a sine basis converge to the same reaction probabilities in the threshold region as our previous calculations performed with the method of moments and a distributed Gaussian basis. In the second we show that variational calculations with a multichannel distortion potential may be converged with only 2-4 basis functions per channel! We report very well converged reaction probabilities for two different potential energy surfaces that may serve as benchmarks for future studies.

Original languageEnglish (US)
Pages (from-to)6080-6082
Number of pages3
JournalJournal of Physical Chemistry
Volume91
Issue number24
StatePublished - 1987

Fingerprint

Potential energy surfaces
method of moments
Method of moments
potential energy
Scattering
thresholds
scattering

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Schwenke, D. W., Haug, K., Truhlar, D. G., Sun, Y., Zhang, J., & Kouri, D. J. (1987). Variational basis-set calculations of accurate quantum mechanical reaction probabilities. Journal of Physical Chemistry, 91(24), 6080-6082.

Variational basis-set calculations of accurate quantum mechanical reaction probabilities. / Schwenke, David W.; Haug, Kenneth; Truhlar, Donald G.; Sun, Yan; Zhang, John; Kouri, Donald J.

In: Journal of Physical Chemistry, Vol. 91, No. 24, 1987, p. 6080-6082.

Research output: Contribution to journalArticle

Schwenke, DW, Haug, K, Truhlar, DG, Sun, Y, Zhang, J & Kouri, DJ 1987, 'Variational basis-set calculations of accurate quantum mechanical reaction probabilities', Journal of Physical Chemistry, vol. 91, no. 24, pp. 6080-6082.
Schwenke, David W. ; Haug, Kenneth ; Truhlar, Donald G. ; Sun, Yan ; Zhang, John ; Kouri, Donald J. / Variational basis-set calculations of accurate quantum mechanical reaction probabilities. In: Journal of Physical Chemistry. 1987 ; Vol. 91, No. 24. pp. 6080-6082.
@article{d156eac032e64e2a8ad773578ab05e0c,
title = "Variational basis-set calculations of accurate quantum mechanical reaction probabilities",
abstract = "We have formulated and implemented a variational method for quantum mechanical reactive scattering calculations using square integrable (ℒ2) basis sets to expand the reactive amplitude density. We demonstrate the new method by presenting two calculations for the three-dimensional H + H2 reaction. In the first we show that variational calculations with a sine basis converge to the same reaction probabilities in the threshold region as our previous calculations performed with the method of moments and a distributed Gaussian basis. In the second we show that variational calculations with a multichannel distortion potential may be converged with only 2-4 basis functions per channel! We report very well converged reaction probabilities for two different potential energy surfaces that may serve as benchmarks for future studies.",
author = "Schwenke, {David W.} and Kenneth Haug and Truhlar, {Donald G.} and Yan Sun and John Zhang and Kouri, {Donald J.}",
year = "1987",
language = "English (US)",
volume = "91",
pages = "6080--6082",
journal = "Journal of Physical Chemistry",
issn = "0022-3654",
publisher = "American Chemical Society",
number = "24",

}

TY - JOUR

T1 - Variational basis-set calculations of accurate quantum mechanical reaction probabilities

AU - Schwenke, David W.

AU - Haug, Kenneth

AU - Truhlar, Donald G.

AU - Sun, Yan

AU - Zhang, John

AU - Kouri, Donald J.

PY - 1987

Y1 - 1987

N2 - We have formulated and implemented a variational method for quantum mechanical reactive scattering calculations using square integrable (ℒ2) basis sets to expand the reactive amplitude density. We demonstrate the new method by presenting two calculations for the three-dimensional H + H2 reaction. In the first we show that variational calculations with a sine basis converge to the same reaction probabilities in the threshold region as our previous calculations performed with the method of moments and a distributed Gaussian basis. In the second we show that variational calculations with a multichannel distortion potential may be converged with only 2-4 basis functions per channel! We report very well converged reaction probabilities for two different potential energy surfaces that may serve as benchmarks for future studies.

AB - We have formulated and implemented a variational method for quantum mechanical reactive scattering calculations using square integrable (ℒ2) basis sets to expand the reactive amplitude density. We demonstrate the new method by presenting two calculations for the three-dimensional H + H2 reaction. In the first we show that variational calculations with a sine basis converge to the same reaction probabilities in the threshold region as our previous calculations performed with the method of moments and a distributed Gaussian basis. In the second we show that variational calculations with a multichannel distortion potential may be converged with only 2-4 basis functions per channel! We report very well converged reaction probabilities for two different potential energy surfaces that may serve as benchmarks for future studies.

UR - http://www.scopus.com/inward/record.url?scp=18844362360&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=18844362360&partnerID=8YFLogxK

M3 - Article

VL - 91

SP - 6080

EP - 6082

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

SN - 0022-3654

IS - 24

ER -