Ab initio molecular orbital/Rice-Ramsperger-Kassel-Marcus theory study of multichannel rate constants for the unimolecular decomposition of benzene and the H+C 6 H 5 reaction over the ground electronic state

A. M. Mebel; Ming-Chang Lin; D. Chakraborty; J. Park; S. H. Lin; Y. T. Lee

doi:10.1063/1.1360201

Ab initio molecular orbital/Rice-Ramsperger-Kassel-Marcus theory study of multichannel rate constants for the unimolecular decomposition of benzene and the H+C ₆ H ₅ reaction over the ground electronic state

A. M. Mebel^*
, Ming-Chang Lin
, D. Chakraborty
, J. Park
, S. H. Lin
, Y. T. Lee

^*Corresponding author for this work

Department of Applied Chemistry

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

55 Scopus citations

Abstract

All the possibilities of the interaction between H and C₆H₅ were explored. The potential energy hypersurface (PES) encompassing these processes were computed at the G2M(cc,MP2)//B3LYP/6-31G(d,p) level of thery and the rate constants for the individual and/or directly coupled reactions were calculated with transition-state theory (TST) or RRKM theory. The results indicate that the reactions can occur by various mechanisms.

Original language	English
Pages (from-to)	8421-8435
Number of pages	15
Journal	Journal of Chemical Physics
Volume	114
Issue number	19
DOIs	https://doi.org/10.1063/1.1360201
State	Published - 15 May 2001

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Mebel, A. M., Lin, M.-C., Chakraborty, D., Park, J., Lin, S. H., & Lee, Y. T. (2001). Ab initio molecular orbital/Rice-Ramsperger-Kassel-Marcus theory study of multichannel rate constants for the unimolecular decomposition of benzene and the H+C ₆ H ₅ reaction over the ground electronic state. Journal of Chemical Physics, 114(19), 8421-8435. https://doi.org/10.1063/1.1360201

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abstract = "All the possibilities of the interaction between H and C6H5 were explored. The potential energy hypersurface (PES) encompassing these processes were computed at the G2M(cc,MP2)//B3LYP/6-31G(d,p) level of thery and the rate constants for the individual and/or directly coupled reactions were calculated with transition-state theory (TST) or RRKM theory. The results indicate that the reactions can occur by various mechanisms.",

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year = "2001",

month = may,

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Mebel, AM, Lin, M-C, Chakraborty, D, Park, J, Lin, SH & Lee, YT 2001, 'Ab initio molecular orbital/Rice-Ramsperger-Kassel-Marcus theory study of multichannel rate constants for the unimolecular decomposition of benzene and the H+C ₆ H ₅ reaction over the ground electronic state', Journal of Chemical Physics, vol. 114, no. 19, pp. 8421-8435. https://doi.org/10.1063/1.1360201

Ab initio molecular orbital/Rice-Ramsperger-Kassel-Marcus theory study of multichannel rate constants for the unimolecular decomposition of benzene and the H+C ₆ H ₅ reaction over the ground electronic state. / Mebel, A. M.; Lin, Ming-Chang; Chakraborty, D. et al.
In: Journal of Chemical Physics, Vol. 114, No. 19, 15.05.2001, p. 8421-8435.

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

TY - JOUR

T1 - Ab initio molecular orbital/Rice-Ramsperger-Kassel-Marcus theory study of multichannel rate constants for the unimolecular decomposition of benzene and the H+C 6 H 5 reaction over the ground electronic state

AU - Mebel, A. M.

AU - Lin, Ming-Chang

AU - Chakraborty, D.

AU - Park, J.

AU - Lin, S. H.

AU - Lee, Y. T.

PY - 2001/5/15

Y1 - 2001/5/15

N2 - All the possibilities of the interaction between H and C6H5 were explored. The potential energy hypersurface (PES) encompassing these processes were computed at the G2M(cc,MP2)//B3LYP/6-31G(d,p) level of thery and the rate constants for the individual and/or directly coupled reactions were calculated with transition-state theory (TST) or RRKM theory. The results indicate that the reactions can occur by various mechanisms.

AB - All the possibilities of the interaction between H and C6H5 were explored. The potential energy hypersurface (PES) encompassing these processes were computed at the G2M(cc,MP2)//B3LYP/6-31G(d,p) level of thery and the rate constants for the individual and/or directly coupled reactions were calculated with transition-state theory (TST) or RRKM theory. The results indicate that the reactions can occur by various mechanisms.

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U2 - 10.1063/1.1360201

DO - 10.1063/1.1360201

M3 - Article

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SN - 0021-9606

VL - 114

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 19