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A contribution to the microwave spectrum and structure of phenylacetylene
- Source :
-
Journal of Molecular Structure . Jul2004, Vol. 698 Issue 1-3, p1-24. 24p. - Publication Year :
- 2004
-
Abstract
- We report a reinvestigation of the rotational spectrum of phenylacetylene (PhA, ethynylbenzene) by molecular beam Fourier transform microwave spectroscopy measuring the spectra of 39 isotopomers. All atomic positions could be singly substituted or in combinations with others. The hyperfine structure of the deuterated isotopomers could be partly resolved and evaluated. The inertial moments were employed to calculate the molecular structure using all recent methods, which take account of the rovibrational contributions to these moments as well as several different weighting schemes of the least-squares procedure. The experimental structure is confronted with the structures obtained by several purely theoretical quantum-mechanical calculations including the most adequate for the present task, the CCSD(T)/CBS method. [Copyright &y& Elsevier]
- Subjects :
- *MICROWAVES
*SPECTRUM analysis
*ELECTRIC equipment
*MOLECULAR structure
Subjects
Details
- Language :
- English
- ISSN :
- 00222860
- Volume :
- 698
- Issue :
- 1-3
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Structure
- Publication Type :
- Academic Journal
- Accession number :
- 13562790
- Full Text :
- https://doi.org/10.1016/j.molstruc.2004.03.046