Dissociation pathways of benzene trication

T. S. Zyubina; G. S. Kim; S. H. Lin; A. M. Mebel; A. D. Bandrauk

doi:10.1016/S0009-2614(02)00734-0

Dissociation pathways of benzene trication

T. S. Zyubina, G. S. Kim, S. H. Lin, A. M. Mebel, A. D. Bandrauk

Dharma College

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Abstract

Density functional B3LYP calculations have been performed to investigate dissociation pathways of benzene trication in order to understand the mechanism of dissociative ionization of benzene after irradiation in intense laser fields. Numerous decomposition products can be formed: H ₂CCCH ²⁺ + C ₃H ₃ ⁺ (with the activation barrier of 38.4 kcal/mol), cyclobutadiene dication C ₄H ₄ ²⁺ + C ₂H ₂ ⁺ (53.0 kcal/mol), C ₆H ₅ ²⁺ + H ⁺ (64-65 kcal/mol), etc. The C ₂H ₂ ⁺ detachment channels have the highest exothermicity (-131 to -138 kcal/mol), followed by C ₃H ₃ ⁺ detachment (-125.7) and finally H ⁺ detachment (-83.7). The fragments are expected to be produced with high translational energy due to high-Coulomb repulsion energy barriers.

Original language	English
Pages (from-to)	253-261
Number of pages	9
Journal	Chemical Physics Letters
Volume	359
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(02)00734-0
State	Published - 20 Jun 2002

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title = "Dissociation pathways of benzene trication",

abstract = "Density functional B3LYP calculations have been performed to investigate dissociation pathways of benzene trication in order to understand the mechanism of dissociative ionization of benzene after irradiation in intense laser fields. Numerous decomposition products can be formed: H 2CCCH 2+ + C 3H 3 + (with the activation barrier of 38.4 kcal/mol), cyclobutadiene dication C 4H 4 2+ + C 2H 2 + (53.0 kcal/mol), C 6H 5 2+ + H + (64-65 kcal/mol), etc. The C 2H 2 + detachment channels have the highest exothermicity (-131 to -138 kcal/mol), followed by C 3H 3 + detachment (-125.7) and finally H + detachment (-83.7). The fragments are expected to be produced with high translational energy due to high-Coulomb repulsion energy barriers.",

author = "Zyubina, {T. S.} and Kim, {G. S.} and Lin, {S. H.} and Mebel, {A. M.} and Bandrauk, {A. D.}",

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TY - JOUR

T1 - Dissociation pathways of benzene trication

AU - Zyubina, T. S.

AU - Kim, G. S.

AU - Lin, S. H.

AU - Mebel, A. M.

AU - Bandrauk, A. D.

PY - 2002/6/20

Y1 - 2002/6/20

N2 - Density functional B3LYP calculations have been performed to investigate dissociation pathways of benzene trication in order to understand the mechanism of dissociative ionization of benzene after irradiation in intense laser fields. Numerous decomposition products can be formed: H 2CCCH 2+ + C 3H 3 + (with the activation barrier of 38.4 kcal/mol), cyclobutadiene dication C 4H 4 2+ + C 2H 2 + (53.0 kcal/mol), C 6H 5 2+ + H + (64-65 kcal/mol), etc. The C 2H 2 + detachment channels have the highest exothermicity (-131 to -138 kcal/mol), followed by C 3H 3 + detachment (-125.7) and finally H + detachment (-83.7). The fragments are expected to be produced with high translational energy due to high-Coulomb repulsion energy barriers.

AB - Density functional B3LYP calculations have been performed to investigate dissociation pathways of benzene trication in order to understand the mechanism of dissociative ionization of benzene after irradiation in intense laser fields. Numerous decomposition products can be formed: H 2CCCH 2+ + C 3H 3 + (with the activation barrier of 38.4 kcal/mol), cyclobutadiene dication C 4H 4 2+ + C 2H 2 + (53.0 kcal/mol), C 6H 5 2+ + H + (64-65 kcal/mol), etc. The C 2H 2 + detachment channels have the highest exothermicity (-131 to -138 kcal/mol), followed by C 3H 3 + detachment (-125.7) and finally H + detachment (-83.7). The fragments are expected to be produced with high translational energy due to high-Coulomb repulsion energy barriers.

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U2 - 10.1016/S0009-2614(02)00734-0

DO - 10.1016/S0009-2614(02)00734-0

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SN - 0009-2614

VL - 359

SP - 253

EP - 261

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

Dissociation pathways of benzene trication

Abstract

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