Rotational spectra of CH[sub 2]DC[triple bond]CH and CH[sub 3]C[triple bond]CD: Experimental and ab initio equilibrium structures of propyne
- Univ. de Lille, Villenueve d' Ascq (France). Lab. de Spectroscopie Hertizienne
- Univ. of Melbourne, Victoria (Australia). School of Chemistry
The ground state rotational spectra of CH[sub 2]DC[triple bond]CH and CH[sub 3]C[triple bond]CD (main species and [sup 13]C-substituted species) have been measured up to 470 GHz. Accurate rotational and centrifugal distortion constants have been determined. r[sub 0], r[sub s], r[sub [epsilon], I], and r[sup [rho]][sub m] structures of propyne have been calculated. The ab initio structure has also been calculated using three different methods (SCF, MP2, and QCISD) and two basis sets (DZP and TZ2P). Offsets have been derived empirically using molecules containing structural units present in propyne and whose equilibrium structures have been determined previously. A near-equilibrium structure has been estimated to be acetylenic r(C-H) = 1.061(1)[angstrom], r(C [triple bond] C) = 1.204(1)[angstrom], r(C [minus] C) = 1.458(2)[angstrom], methyl r(C [minus] H) = 1.089(1)[angstrom], and [angle](CCH) = 110.7(5)[degree].
- OSTI ID:
- 5984098
- Journal Information:
- Journal of Molecular Spectroscopy; (United States), Journal Name: Journal of Molecular Spectroscopy; (United States) Vol. 160:2; ISSN JMOSA3; ISSN 0022-2852
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400102* -- Chemical & Spectral Procedures
ALKYNES
BASIC INTERACTIONS
BOND ANGLE
BOND LENGTHS
DEUTERIUM COMPOUNDS
DIMENSIONS
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITED STATES
FERMI INTERACTIONS
GROUND STATES
HYDROCARBONS
HYDROGEN COMPOUNDS
INFRARED SPECTRA
INTERACTIONS
LENGTH
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
PROPYNE
ROTATIONAL STATES
SPECTRA
WEAK INTERACTIONS