The lowest two electronic states of the hexatriynil radical - C6H

Details The lowest two electronic states of the hexatriynil radical - C6H The lowest two electronic states of the hexatriynil radical - C6H

Jun 1989

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1989a%26a...216..305p&link_type=abstract

Astronomy and Astrophysics (ISSN 0004-6361), vol. 216, no. 1-2, June 1989, p. 305-309.

Astronomy and Astrophysics

Astronomy

18

Electron States, Interstellar Chemistry, Interstellar Matter, Polyacetylene, Ground State, Molecular Energy Levels, Molecular Physics, Radio Astronomy

Scientific paper

Ab initio calculations were performed in order to investigate the structure of the lowest two electronic states of C6H. It is found that C6H has an inverted 2Pi ground state with three electrons in the pi open shell. A rotational constant of 1387.3 MHz is derived which agrees well with the experimental value, and a dipole moment for the 2Pi state of 5.9 Debye is obtained which leads to a column density of 10 to the 14th/sq cm in IRC+10216. The nearby 2sigma state has a rotational constant of 1380.3 MHz. The results suggest that all C(n)H radicals with n of not less than 6 will have a 2Pi ground state.

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