Ab initio study on structures and energetics of C3N+ isomers

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

doi:10.1016/S0166-1280(98)00230-9

Ab initio study on structures and energetics of C₃N⁺ isomers

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

^*此作品的通讯作者

Jilin University

科研成果: 期刊稿件 › 文章 › 同行评审

4 引用（Scopus）

摘要

HF, MP2 and MP4SDTQ (single-point) calculations are performed on structures and energetics of C₃N⁺ isomers. It is shown that electron correlation is very prominent in determining structures, frequencies and energetics of C₃N⁺ isomers, and Schlegel's projected technique has a profound effect on the energetics of C₃N⁺ isomers due to spin contamination for triplet states.

源语言	英语
页（从-至）	61-67
页数	7
期刊	Journal of Molecular Structure: THEOCHEM
卷	454
期	1
DOI	https://doi.org/10.1016/S0166-1280(98)00230-9
出版状态	已出版 - 9 12月 1998
已对外发布	是

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title = "Ab initio study on structures and energetics of C3N+ isomers",

abstract = "HF, MP2 and MP4SDTQ (single-point) calculations are performed on structures and energetics of C3N+ isomers. It is shown that electron correlation is very prominent in determining structures, frequencies and energetics of C3N+ isomers, and Schlegel's projected technique has a profound effect on the energetics of C3N+ isomers due to spin contamination for triplet states.",

keywords = "CN isomers, Electron correlation, Schlegel's projected technique",

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

year = "1998",

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T1 - Ab initio study on structures and energetics of C3N+ isomers

AU - Ding, Y. H.

AU - Huang, X. R.

AU - Li, Z. S.

AU - Liu, J. Y.

PY - 1998/12/9

Y1 - 1998/12/9

N2 - HF, MP2 and MP4SDTQ (single-point) calculations are performed on structures and energetics of C3N+ isomers. It is shown that electron correlation is very prominent in determining structures, frequencies and energetics of C3N+ isomers, and Schlegel's projected technique has a profound effect on the energetics of C3N+ isomers due to spin contamination for triplet states.

AB - HF, MP2 and MP4SDTQ (single-point) calculations are performed on structures and energetics of C3N+ isomers. It is shown that electron correlation is very prominent in determining structures, frequencies and energetics of C3N+ isomers, and Schlegel's projected technique has a profound effect on the energetics of C3N+ isomers due to spin contamination for triplet states.

KW - CN isomers

KW - Electron correlation

KW - Schlegel's projected technique

UR - https://www.scopus.com/pages/publications/0006462234

U2 - 10.1016/S0166-1280(98)00230-9

DO - 10.1016/S0166-1280(98)00230-9

M3 - Article

AN - SCOPUS:0006462234

SN - 0166-1280

VL - 454

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EP - 67

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1

ER -

Ab initio study on structures and energetics of C3N+ isomers

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Ab initio study on structures and energetics of C₃N⁺ isomers