Reduced-dimensionality quantum calculations of the thermal rate coefficient for the Cl+HCl→ClH+Cl reaction: Comparison with centrifugal-sudden distorted wave, coupled channel hyperspherical, and experimental results

Qiyan Sun; Joel M. Bowman; George C. Schatz; J. R. Sharp; J. N.L. Connor

doi:10.1063/1.458049

Reduced-dimensionality quantum calculations of the thermal rate coefficient for the Cl+HCl→ClH+Cl reaction: Comparison with centrifugal-sudden distorted wave, coupled channel hyperspherical, and experimental results

Qiyan Sun^*, Joel M. Bowman, George C. Schatz, J. R. Sharp, J. N.L. Connor

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Review article › peer-review

85 Scopus citations

Abstract

Reduced dimensionality (RD) cumulative reaction probabilities (CRPs) are reported for the Cl + HCl→ClH + Cl reaction using two semiempirical extended London-Eyring-Polanyi-Sato potential energy surfaces. Comparison is made with CRPs from centrifugal-sudden distorted wave (CSDW) calculations, and with accurate coupled channel hyperspherical (CCH) CRPs for total angular momentum quantum number J=0. Rotational and bending energy-shift approximations are applied to the CCH CRPs for J=0 to obtain approximate CRPs for J>0. A test of this approximation is made using CSDW partial wave CRPs. New expressions for the thermal rate coefficient are derived using these approximations. The rate coefficients calculated from RD and energy-shifted CCH CRPs are in excellent agreement with each other. They also agree well with the CSDW and experimental rate coefficients.

Original language	English (US)
Pages (from-to)	1677-1686
Number of pages	10
Journal	The Journal of Chemical Physics
Volume	92
Issue number	3
DOIs	https://doi.org/10.1063/1.458049
State	Published - 1990

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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Sun, Q., Bowman, J. M., Schatz, G. C., Sharp, J. R., & Connor, J. N. L. (1990). Reduced-dimensionality quantum calculations of the thermal rate coefficient for the Cl+HCl→ClH+Cl reaction: Comparison with centrifugal-sudden distorted wave, coupled channel hyperspherical, and experimental results. The Journal of Chemical Physics, 92(3), 1677-1686. https://doi.org/10.1063/1.458049

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title = "Reduced-dimensionality quantum calculations of the thermal rate coefficient for the Cl+HCl→ClH+Cl reaction: Comparison with centrifugal-sudden distorted wave, coupled channel hyperspherical, and experimental results",

abstract = "Reduced dimensionality (RD) cumulative reaction probabilities (CRPs) are reported for the Cl + HCl→ClH + Cl reaction using two semiempirical extended London-Eyring-Polanyi-Sato potential energy surfaces. Comparison is made with CRPs from centrifugal-sudden distorted wave (CSDW) calculations, and with accurate coupled channel hyperspherical (CCH) CRPs for total angular momentum quantum number J=0. Rotational and bending energy-shift approximations are applied to the CCH CRPs for J=0 to obtain approximate CRPs for J>0. A test of this approximation is made using CSDW partial wave CRPs. New expressions for the thermal rate coefficient are derived using these approximations. The rate coefficients calculated from RD and energy-shifted CCH CRPs are in excellent agreement with each other. They also agree well with the CSDW and experimental rate coefficients.",

author = "Qiyan Sun and Bowman, {Joel M.} and Schatz, {George C.} and Sharp, {J. R.} and Connor, {J. N.L.}",

year = "1990",

doi = "10.1063/1.458049",

language = "English (US)",

volume = "92",

pages = "1677--1686",

journal = "The Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "3",

}

Sun, Q, Bowman, JM, Schatz, GC, Sharp, JR & Connor, JNL 1990, 'Reduced-dimensionality quantum calculations of the thermal rate coefficient for the Cl+HCl→ClH+Cl reaction: Comparison with centrifugal-sudden distorted wave, coupled channel hyperspherical, and experimental results', The Journal of Chemical Physics, vol. 92, no. 3, pp. 1677-1686. https://doi.org/10.1063/1.458049

Reduced-dimensionality quantum calculations of the thermal rate coefficient for the Cl+HCl→ClH+Cl reaction: Comparison with centrifugal-sudden distorted wave, coupled channel hyperspherical, and experimental results. / Sun, Qiyan; Bowman, Joel M.; Schatz, George C. et al.
In: The Journal of Chemical Physics, Vol. 92, No. 3, 1990, p. 1677-1686.

Research output: Contribution to journal › Review article › peer-review

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T1 - Reduced-dimensionality quantum calculations of the thermal rate coefficient for the Cl+HCl→ClH+Cl reaction

T2 - Comparison with centrifugal-sudden distorted wave, coupled channel hyperspherical, and experimental results

AU - Sun, Qiyan

AU - Bowman, Joel M.

AU - Schatz, George C.

AU - Sharp, J. R.

AU - Connor, J. N.L.

PY - 1990

Y1 - 1990

N2 - Reduced dimensionality (RD) cumulative reaction probabilities (CRPs) are reported for the Cl + HCl→ClH + Cl reaction using two semiempirical extended London-Eyring-Polanyi-Sato potential energy surfaces. Comparison is made with CRPs from centrifugal-sudden distorted wave (CSDW) calculations, and with accurate coupled channel hyperspherical (CCH) CRPs for total angular momentum quantum number J=0. Rotational and bending energy-shift approximations are applied to the CCH CRPs for J=0 to obtain approximate CRPs for J>0. A test of this approximation is made using CSDW partial wave CRPs. New expressions for the thermal rate coefficient are derived using these approximations. The rate coefficients calculated from RD and energy-shifted CCH CRPs are in excellent agreement with each other. They also agree well with the CSDW and experimental rate coefficients.

AB - Reduced dimensionality (RD) cumulative reaction probabilities (CRPs) are reported for the Cl + HCl→ClH + Cl reaction using two semiempirical extended London-Eyring-Polanyi-Sato potential energy surfaces. Comparison is made with CRPs from centrifugal-sudden distorted wave (CSDW) calculations, and with accurate coupled channel hyperspherical (CCH) CRPs for total angular momentum quantum number J=0. Rotational and bending energy-shift approximations are applied to the CCH CRPs for J=0 to obtain approximate CRPs for J>0. A test of this approximation is made using CSDW partial wave CRPs. New expressions for the thermal rate coefficient are derived using these approximations. The rate coefficients calculated from RD and energy-shifted CCH CRPs are in excellent agreement with each other. They also agree well with the CSDW and experimental rate coefficients.

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Reduced-dimensionality quantum calculations of the thermal rate coefficient for the Cl+HCl→ClH+Cl reaction: Comparison with centrifugal-sudden distorted wave, coupled channel hyperspherical, and experimental results

Abstract

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