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

^*Corresponding author for this work

Jilin University

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

4 Citations (Scopus)

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.

Original language	English
Pages (from-to)	61-67
Number of pages	7
Journal	Journal of Molecular Structure: THEOCHEM
Volume	454
Issue number	1
DOIs	https://doi.org/10.1016/S0166-1280(98)00230-9
Publication status	Published - 9 Dec 1998
Externally published	Yes

Keywords

CN isomers
Electron correlation
Schlegel's projected technique

Access to Document

10.1016/S0166-1280(98)00230-9

Cite this

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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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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

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

M3 - Article

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