Use of theoretical calculations as a tool for the detection of molecules in the interestellar medium: the case of the c n nh (n= 1, 3 and 5) carbenes

This work reviews some applications of ab initio molecular orbital calculations to the elucidation of structures of interstellar molecules. The case of the CnNH (n=1, 3 and 5 ) carbenes is extensively analyzed and discussed. Theoretical conformational analysis and predicted values for the rotational constants and dipole moments of the singlet state of C5NH are reported for the first time and a comparison is performed with results previously obtained for C3NH and CNH.

ab initio calculations; rotational constants; interstellar molecules