Theoretical Calculation of RRKM Microcanonical Dissociation Rate Constant of Small Linear Carbon Clusters Cn(n=3∼6)( I )

Hai Yan Wang; Qiang Zhang; Hong Chen; Rong Bin Huang; Lan Sun Zheng

Theoretical Calculation of RRKM Microcanonical Dissociation Rate Constant of Small Linear Carbon Clusters C_n(n=3∼6)( I )

Hai Yan Wang, Qiang Zhang, Hong Chen, Rong Bin Huang, Lan Sun Zheng

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

Abstract

Ab initio calculation has been applied to calculate the dissociated pathways of small carbon clusters. Linear C₃, C₄, C₅ and C₆ and their transition states were optimized at MP2/6-31G * level, and their vibration frequencies were also calculated and analyzed. Based on the calculations, the energy barriers of the clusters were computed and their microcanonical decomposition rates of different dissociation pathways were estimated by RRKM theory, and the result shows that the small carbon clusters tend to dissociate to the fragments with closer sizes.

Original language	English
Pages (from-to)	609
Number of pages	1
Journal	Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume	22
Issue number	4
State	Published - Apr 2001

Keywords

C clusters(n=3′6)
Dissociation
RRKM theory
Rate constant

Cite this

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title = "Theoretical Calculation of RRKM Microcanonical Dissociation Rate Constant of Small Linear Carbon Clusters Cn(n=3∼6)( I )",

abstract = "Ab initio calculation has been applied to calculate the dissociated pathways of small carbon clusters. Linear C3, C4, C5 and C6 and their transition states were optimized at MP2/6-31G * level, and their vibration frequencies were also calculated and analyzed. Based on the calculations, the energy barriers of the clusters were computed and their microcanonical decomposition rates of different dissociation pathways were estimated by RRKM theory, and the result shows that the small carbon clusters tend to dissociate to the fragments with closer sizes.",

keywords = "C clusters(n=3′6), Dissociation, RRKM theory, Rate constant",

author = "Wang, {Hai Yan} and Qiang Zhang and Hong Chen and Huang, {Rong Bin} and Zheng, {Lan Sun}",

year = "2001",

month = apr,

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volume = "22",

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journal = "Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities",

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TY - JOUR

T1 - Theoretical Calculation of RRKM Microcanonical Dissociation Rate Constant of Small Linear Carbon Clusters Cn(n=3∼6)( I )

AU - Wang, Hai Yan

AU - Zhang, Qiang

AU - Chen, Hong

AU - Huang, Rong Bin

AU - Zheng, Lan Sun

PY - 2001/4

Y1 - 2001/4

N2 - Ab initio calculation has been applied to calculate the dissociated pathways of small carbon clusters. Linear C3, C4, C5 and C6 and their transition states were optimized at MP2/6-31G * level, and their vibration frequencies were also calculated and analyzed. Based on the calculations, the energy barriers of the clusters were computed and their microcanonical decomposition rates of different dissociation pathways were estimated by RRKM theory, and the result shows that the small carbon clusters tend to dissociate to the fragments with closer sizes.

AB - Ab initio calculation has been applied to calculate the dissociated pathways of small carbon clusters. Linear C3, C4, C5 and C6 and their transition states were optimized at MP2/6-31G * level, and their vibration frequencies were also calculated and analyzed. Based on the calculations, the energy barriers of the clusters were computed and their microcanonical decomposition rates of different dissociation pathways were estimated by RRKM theory, and the result shows that the small carbon clusters tend to dissociate to the fragments with closer sizes.

KW - C clusters(n=3′6)

KW - Dissociation

KW - RRKM theory

KW - Rate constant

UR - http://www.scopus.com/inward/record.url?scp=0347120531&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0347120531

SN - 0251-0790

VL - 22

SP - 609

JO - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

JF - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

IS - 4

ER -

Theoretical Calculation of RRKM Microcanonical Dissociation Rate Constant of Small Linear Carbon Clusters C_n(n=3∼6)( I )

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Keywords

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