Theoretical mechanistic study on the ion-molecule reactions of CCN+/CNC+ with H2O and HCO+/HOC+ with HCN/HNC

Yu guo Tao; Yi hong Ding; Jian jun Liu; Ze sheng Li; Xu ri Huang; Chia Chung Sun

doi:10.1063/1.1431272

Theoretical mechanistic study on the ion-molecule reactions of CCN⁺/CNC⁺ with H₂O and HCO⁺/HOC⁺ with HCN/HNC

Yu guo Tao^*, Yi hong Ding, Jian jun Liu, Ze sheng Li, Xu ri Huang, Chia Chung Sun

^*Corresponding author for this work

Jilin University

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

2 Citations (Scopus)

Abstract

A detailed theoretical study at the CCSD(T)/6-311G(2df,p)∥B3LYP/6-311G(d,p) level was performed on the CCN⁺/CNC⁺+H₂O and HCO⁺/HOC⁺+HCN/HNC reaction mechanisms. The obtained data indicate that the title ion-molecule reactions have certain contribution to the relative abundance of the important HCNH⁺/HCN/HNC and HCO⁺/HOC⁺ systems observed in interstellar space.

Original language	English
Pages (from-to)	1892-1910
Number of pages	19
Journal	Journal of Chemical Physics
Volume	116
Issue number	5
DOIs	https://doi.org/10.1063/1.1431272
Publication status	Published - 1 Feb 2002
Externally published	Yes

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Tao, Y. G., Ding, Y. H., Liu, J. J., Li, Z. S., Huang, X. R., & Sun, C. C. (2002). Theoretical mechanistic study on the ion-molecule reactions of CCN⁺/CNC⁺ with H₂O and HCO⁺/HOC⁺ with HCN/HNC. Journal of Chemical Physics, 116(5), 1892-1910. https://doi.org/10.1063/1.1431272

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abstract = "A detailed theoretical study at the CCSD(T)/6-311G(2df,p)∥B3LYP/6-311G(d,p) level was performed on the CCN+/CNC++H2O and HCO+/HOC++HCN/HNC reaction mechanisms. The obtained data indicate that the title ion-molecule reactions have certain contribution to the relative abundance of the important HCNH+/HCN/HNC and HCO+/HOC+ systems observed in interstellar space.",

author = "Tao, {Yu guo} and Ding, {Yi hong} and Liu, {Jian jun} and Li, {Ze sheng} and Huang, {Xu ri} and Sun, {Chia Chung}",

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AU - Tao, Yu guo

AU - Ding, Yi hong

AU - Liu, Jian jun

AU - Li, Ze sheng

AU - Huang, Xu ri

AU - Sun, Chia Chung

PY - 2002/2/1

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N2 - A detailed theoretical study at the CCSD(T)/6-311G(2df,p)∥B3LYP/6-311G(d,p) level was performed on the CCN+/CNC++H2O and HCO+/HOC++HCN/HNC reaction mechanisms. The obtained data indicate that the title ion-molecule reactions have certain contribution to the relative abundance of the important HCNH+/HCN/HNC and HCO+/HOC+ systems observed in interstellar space.

AB - A detailed theoretical study at the CCSD(T)/6-311G(2df,p)∥B3LYP/6-311G(d,p) level was performed on the CCN+/CNC++H2O and HCO+/HOC++HCN/HNC reaction mechanisms. The obtained data indicate that the title ion-molecule reactions have certain contribution to the relative abundance of the important HCNH+/HCN/HNC and HCO+/HOC+ systems observed in interstellar space.

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Theoretical mechanistic study on the ion-molecule reactions of CCN⁺/CNC⁺ with H₂O and HCO⁺/HOC⁺ with HCN/HNC

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