NASA Logo

NTRS

NTRS - NASA Technical Reports Server

Back to Results
Rotational and vibrational spectra of ethynol from quantum-mechanical calculationsIt is noted that ethynol (HCCOH), despite the theoretical prediction of its stability to tautomerization to ketene, has thus far not been observed. It is shown here that the identification of this unknown molecule, both in space and in the laboratory, can be aided by an ab initio calculation of spectroscopic parameters. At the HF/3-21G level, harmonic vibrational frequencies are computed by way of analytic second differentiation of the Hartee-Fock (HF) energy with respect to the nuclear coordinates. After applying an empirical scale factor, the resultant frequencies are (per cm) 473, 517, 773, 841, 1003, 1217, 2206, 3285, and 3418. The computed dipole moment at the CISD/DZ+P level is 1.79 D. At the CISD+Q/DZ+P level, the molecule's rotational constants are determined. After scaling by empirical correction factors, they are used in deriving the 4(04) - 3(03) frequency of 76.81 + or - 0.3 GHz with a triplet splitting of 0.30 + or - 0.01 GHz. The triplet splitting involves 4(14) - 3(13) and 4(13) - 3(12) relative to the 4(04) - 3(03) transition as the central line.
Document ID
19830039842
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Defrees, D. J.
(Molecular Research Institute Palo Alto, CA, United States)
Mclean, A. D.
(IBM Research Laboratory San Jose, CA, United States)
Date Acquired
August 11, 2013
Publication Date
January 1, 1982
Publication Information
Publication: Journal of Physical Chemistry
Volume: 86
Issue: 15, 1
Subject Category
Chemistry And Materials (General)
Accession Number
83A21060
Funding Number(s)
CONTRACT_GRANT: NAG2-16
Distribution Limits
Public
Copyright
Other

Available Downloads

There are no available downloads for this record.
No Preview Available