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

^*此作品的通信作者

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55 引文斯高帕斯（Scopus）

摘要

All the possibilities of the interaction between H and C ₆ H ₅ 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.

原文	English
頁（從 - 到）	8421-8435
頁數	15
期刊	Journal of Chemical Physics
卷	114
發行號	19
DOIs	https://doi.org/10.1063/1.1360201
出版狀態	Published - 15 5月 2001

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10.1063/1.1360201

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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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title = "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",

abstract = " All the possibilities of the interaction between H and C 6 H 5 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. ",

author = "Mebel, {A. M.} and Ming-Chang Lin and D. Chakraborty and J. Park and Lin, {S. H.} and Lee, {Y. T.}",

year = "2001",

month = may,

day = "15",

doi = "10.1063/1.1360201",

language = "English",

volume = "114",

pages = "8421--8435",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "19",

}

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, 卷 114, 編號 19, 頁 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. 等.
於: Journal of Chemical Physics, 卷 114, 編號 19, 15.05.2001, p. 8421-8435.

研究成果: Article › 同行評審

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 C 6 H 5 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 C 6 H 5 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.

UR - http://www.scopus.com/inward/record.url?scp=0035872780&partnerID=8YFLogxK

U2 - 10.1063/1.1360201

DO - 10.1063/1.1360201

M3 - Article

AN - SCOPUS:0035872780

SN - 0021-9606

VL - 114

SP - 8421

EP - 8435

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 19

ER -

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

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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