Theoretical vibrations of carbon chains C3, C4, C5, C6, C7, C8, and C9

Details Theoretical vibrations of carbon chains C3, C4, C5, C6, C7, C8, and C9 Theoretical vibrations of carbon chains C3, C4, C5, C6, C7, C8, and C9

Apr 1991

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1991apj...370..784k&link_type=abstract

Astrophysical Journal, Part 1 (ISSN 0004-637X), vol. 370, April 1, 1991, p. 784-790.

Astronomy and Astrophysics

Astrophysics

25

Carbon Isotopes, Molecular Chains, Vibrational Spectra, Frequency Shift, Ground State, Infrared Spectra, Line Spectra

Scientific paper

The MBPT (2) procedure with the 6-31g (asterisk) basis set was used to study nearly linear carbon chains. The theoretical vibrational frequencies of the molecules C3 through C9 are presented and, for C3 through C6, compared to experimental stretching frequencies and their (C-13)/(C-12) isotopomers. Predictions for C7, C8, and C9 stretching frequencies are calculated by directly scaling the theoretical frequencies with factors derived from experimental-to-theoretical ratios known for the smaller molecules.

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