Rotational spectrum, structure and modeling of an isomer of the HCCH-OCS dimer

Citation
Sa. Peebles et Rl. Kuczkowski, Rotational spectrum, structure and modeling of an isomer of the HCCH-OCS dimer, CHEM P LETT, 312(5-6), 1999, pp. 357-361
Citations number
34
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
312
Issue
5-6
Year of publication
1999
Pages
357 - 361
Database
ISI
SICI code
0009-2614(19991029)312:5-6<357:RSSAMO>2.0.ZU;2-P
Abstract
A second T-shaped isomer of the HCCH-OCS dimer has been observed by Fourier -transform microwave spectroscopy. This isomer has the OCS monomer interact ing with the triple bond of the acetylene monomer through the sulfur atom, with a calculated center of mass separation, R-CM, of 4.622(2) Angstrom. Th e effects of nuclear spin statistics on the relative intensities of the tra nsitions confirm the C-2v symmetry of the complex. The dipole moment, mu(al pha) = 0.9516(8) D, indicates an induced moment of 0.24 D. The geometry is consistent with results from a semi-empirical model and ab initio calculati ons which suggest that this isomer is higher in energy than the near-parall el HCCH-OCS isomer. (C) 1999 Elsevier Science B.V. All rights reserved.