Coupled cluster calculations for (potential) interstellar anions

Astronomy and Astrophysics – Astronomy

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Interstellar Anions, Coupled Cluster, Equilibrium Structures, Electric Dipole Moments, Spectroscopic Constants

Scientific paper

The coupled cluster variant CCSD(T) in conjunction with a large basis set has been used to calculate spectroscopic properties for anions of type C2nH- (n = 2-6), three of which were recently observed in the interstellar medium by means of radio astronomy. Accurate equilibrium structures and electric dipole moments are predicted for all five species. A variety of spectroscopic constants (vibrational wavenumbers, vibration-rotation coupling constants, l-type doubling constants and centrifugal distortion constants) are reported for various isotopomers of C4H- and C6H-. The harmonic bending vibrations of chains up to C10H- and HC9N are analyzed by means of "mass plots" which draw the wavenumbers of interest as a function of the "hydrogen" mass, which is regarded as a continuous variable.

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