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

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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.

Original languageEnglish (US)
Pages (from-to)45-52
Number of pages8
JournalChemical Physics Letters
Volume244
Issue number1-2
DOIs
StatePublished - Sep 29 1995
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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