HNC Molecule in Interstellar Space? Some Pertinent Theoretical Calculations

Ab initio calculations have been performed on the HNC molecule to determine molecular properties useful in identifying its rotational spectrum. Both self-consistent-field (SCF) and extensive configuration interaction (Cl) methods were used. The SCF treatment yielded RllN = 0.986 A, Rxc = 1.159 A, B = 46.3 GHz, eqQ('4N) = 0.93 MHz, = 2.91 D. The CI calculations yielded RHN = 0.995 A, RNc = 1.169 A, and Be = 45.43 GHz. The molecule identified as HNC by Snyder and Buhl has B0 = 45.33 GHz. Subject heading:molecules, interstellar