Rotational constants of linear and/or bent Cn+1H+ and CnN+(n = 1–6): A DFT study

The geometries, dipole moments, and rotational constants for the linear and/or bent cations, Cn+1H+ and CnN+(n = 1–6), were studied by the B3LYP method with the modest basis sets. For CnH+(n = odd; 3, 5, 7) and CnN+(n = even; 2, 4, 6), the theoretical rotational constants (Bes) of closed-shell singlet C3H+, C5H+, C7H+, CCN+, C4N+, and C6N+ were calculated to be about 11,244, 2420, 885.2, 11,970, 2439, and 880.8 MHz, respectively. By contrast, the triplets are stable than the corresponding singlets for CnH+(n = odd; 2, 4, 6) and CnN+(n = even; 3, 5) except CN+.