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

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\}",

year = "2002",

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doi = "10.1063/1.1431272",

language = "English",

volume = "116",

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T1 - Theoretical mechanistic study on the ion-molecule reactions of CCN+/CNC+ with H2O and HCO+/HOC+ with HCN/HNC

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

Y1 - 2002/2/1

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.

UR - https://www.scopus.com/pages/publications/0036469440

U2 - 10.1063/1.1431272

DO - 10.1063/1.1431272

M3 - Article

AN - SCOPUS:0036469440

SN - 0021-9606

VL - 116

SP - 1892

EP - 1910

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 5

ER -

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

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