Equilibrium Geometry of the Ethynyl (CCH) Radical

Péter G. Szalay, Lea S. Thøgersen, Jeppe Olsen, Mihály Kállay, Jürgen Gauss

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

The equilibrium geometry of the ethynyl (CCH) radical has been obtained using the results of high-level quantum chemical calculations and the available experimental data. In a purely quantum chemical approach, the best theoretical estimates (1.208 Å for rCC and 1.061-1.063 Å for r CH) have been obtained from CCSD(T), CCSDT, MR-AQCC, and full CI calculations with basis sets up to core-polarized pentuple-zeta quality. In a mixed theoretical-experimental approach, empirical equilibrium geometrical parameters (1.207 Å for rCC and 1.069 Å for r CH) have been obtained from a least-squares fit to the experimental rotational constants of four isotopomers of CCH which have been corrected for vibrational effects using computed vibration-interaction constants. These geometrical parameters lead to a consistent picture with remaining discrepancies between theory and experiment of 0.001 Å for the CC and 0.006-0.008 Å for the CH distances, respectively. The corresponding rs and r0 geometries are shown not to be representative for the true equilibrium structure of CCH.

Original languageEnglish
Pages (from-to)3030-3034
Number of pages5
JournalJournal of Physical Chemistry A
Volume108
Issue number15
DOIs
Publication statusPublished - Apr 15 2004

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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