C4N: The first CnN radical with stable cyclic isomers

Y. H. Ding; J. L. Liu; X. R. Huang; Z. S. Li; C. C. Sun

doi:10.1063/1.1351884

C₄N: The first C_nN radical with stable cyclic isomers

Y. H. Ding^*
, J. L. Liu
, X. R. Huang
, Z. S. Li
, C. C. Sun

^*此作品的通讯作者

Jilin University

科研成果: 期刊稿件 › 文章 › 同行评审

18 引用（Scopus）

摘要

The complex potential-energy surface of the still unknown interstellar molecule C₄N is theoretically investigated at the B3LYP/6-311G(d) level. Thirteen minimum isomers, cage-like structures and 23 intercon-version transition states are located. For the most relevant isomers and transition states, further geometrical optimization is performed at the QCISD/6-311G9d) level followed by single-point energetic calculations at the MP4SDTQ, QCISD(T), and CCSD(T) levels with the 6-311G(2df) basis set.

源语言	英语
页（从-至）	5170-5179
页数	10
期刊	Journal of Chemical Physics
卷	114
期	12
DOI	https://doi.org/10.1063/1.1351884
出版状态	已出版 - 22 3月 2001
已对外发布	是

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abstract = "The complex potential-energy surface of the still unknown interstellar molecule C4N is theoretically investigated at the B3LYP/6-311G(d) level. Thirteen minimum isomers, cage-like structures and 23 intercon-version transition states are located. For the most relevant isomers and transition states, further geometrical optimization is performed at the QCISD/6-311G9d) level followed by single-point energetic calculations at the MP4SDTQ, QCISD(T), and CCSD(T) levels with the 6-311G(2df) basis set.",

author = "Ding, \{Y. H.\} and Liu, \{J. L.\} and Huang, \{X. R.\} and Li, \{Z. S.\} and Sun, \{C. C.\}",

year = "2001",

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T2 - The first CnN radical with stable cyclic isomers

AU - Ding, Y. H.

AU - Liu, J. L.

AU - Huang, X. R.

AU - Li, Z. S.

AU - Sun, C. C.

PY - 2001/3/22

Y1 - 2001/3/22

N2 - The complex potential-energy surface of the still unknown interstellar molecule C4N is theoretically investigated at the B3LYP/6-311G(d) level. Thirteen minimum isomers, cage-like structures and 23 intercon-version transition states are located. For the most relevant isomers and transition states, further geometrical optimization is performed at the QCISD/6-311G9d) level followed by single-point energetic calculations at the MP4SDTQ, QCISD(T), and CCSD(T) levels with the 6-311G(2df) basis set.

AB - The complex potential-energy surface of the still unknown interstellar molecule C4N is theoretically investigated at the B3LYP/6-311G(d) level. Thirteen minimum isomers, cage-like structures and 23 intercon-version transition states are located. For the most relevant isomers and transition states, further geometrical optimization is performed at the QCISD/6-311G9d) level followed by single-point energetic calculations at the MP4SDTQ, QCISD(T), and CCSD(T) levels with the 6-311G(2df) basis set.

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 12

ER -

C4N: The first CnN radical with stable cyclic isomers

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C₄N: The first C_nN radical with stable cyclic isomers