Coupled cluster calculations for the interstellar molecule HC3NH+ |
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| Authors: | PETER BOTSCHWINA ÄNNE HEYL |
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| Institution: | Institut für Physikalische Chemie, Universit?t G?ttingen , Tammannstra?e 6, D-37077 , G?ttingen , Germany |
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| Abstract: | An accurate equilibrium structure has been established for the linear interstellar molecular cation HC3NH+: r 1e(CH) = 1.0703Å, R 1e(C(1)C(2)) = 1.2097 Å, R 2e(C(2)C(3)) = 1.3509Å, R 3e(C(3)N) = 1.1448 Å and r 2e(NH) = 1.0079Å. Ground-state rotational constants for less abundant isotopomers are predicted with an uncertainty of about 0.02 MHz. The equilibrium dipole moment of HC3NH+ is calculated to be 1.61 D. |
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