A correlated ab initio study of linear carbon-chain radicals CnH (n = 2-7)

David E. Woon

doi:10.1016/0009-2614(95)00906-K

A correlated ab initio study of linear carbon-chain radicals C_nH (n = 2-7)

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Abstract

Linear carbon-chain radicals C_nH for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from ²Σ⁺ to ²Π as the chain is extended. For C₄H, the ²Σ⁺ state was found to lie only 72 cm^-1 below the ²Π state in the estimated complete basis set limit for valence correlation. The C₂H^- and C₃H^- anions have also been characterized.

Original language	English (US)
Pages (from-to)	45-52
Number of pages	8
Journal	Chemical Physics Letters
Volume	244
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(95)00906-K
State	Published - Sep 29 1995
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/0009-2614(95)00906-K

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Cite this

@article{02521c083a39405da673eb0fce3c8c37,

title = "A correlated ab initio study of linear carbon-chain radicals CnH (n = 2-7)",

abstract = "Linear carbon-chain radicals CnH for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from 2Σ+ to 2Π as the chain is extended. For C4H, the 2Σ+ state was found to lie only 72 cm-1 below the 2Π state in the estimated complete basis set limit for valence correlation. The C2H- and C3H- anions have also been characterized.",

author = "Woon, {David E.}",

note = "Funding Information: This work was supported by Grant NAG 2-16 from NASA. The project was suggested by Dr. Sergio Maluendes. Dr. Kirk Peterson provided data for the 2E+ state of C2H taken from ongoing studies of CH n and C2H n species. Dr. John Sheldon provided reprints and further information about his work with anions. Dr. Carl Gottlieb provided a preprint of their new work on the Call radical.",

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doi = "10.1016/0009-2614(95)00906-K",

language = "English (US)",

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journal = "Chemical Physics Letters",

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AU - Woon, David E.

N1 - Funding Information: This work was supported by Grant NAG 2-16 from NASA. The project was suggested by Dr. Sergio Maluendes. Dr. Kirk Peterson provided data for the 2E+ state of C2H taken from ongoing studies of CH n and C2H n species. Dr. John Sheldon provided reprints and further information about his work with anions. Dr. Carl Gottlieb provided a preprint of their new work on the Call radical.

PY - 1995/9/29

Y1 - 1995/9/29

N2 - Linear carbon-chain radicals CnH for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from 2Σ+ to 2Π as the chain is extended. For C4H, the 2Σ+ state was found to lie only 72 cm-1 below the 2Π state in the estimated complete basis set limit for valence correlation. The C2H- and C3H- anions have also been characterized.

AB - Linear carbon-chain radicals CnH for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from 2Σ+ to 2Π as the chain is extended. For C4H, the 2Σ+ state was found to lie only 72 cm-1 below the 2Π state in the estimated complete basis set limit for valence correlation. The C2H- and C3H- anions have also been characterized.

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