Linear C
n
N2 and C
n
P2 clusters, in the lowest energy singlet and triplet states, were studied using the B3LYP/
6-311G** theoretical method for n = 5−10 and the B3LYP/aug-cc-pVTZ method for n = 5−8. Harmonic
frequencies are also reported. Clusters with odd numbers of carbon atoms have lower lying triplet ground
states, while those with even numbers of carbons are singlets. The energies of the acetylenic singlet ground
states are approximately 2.5 eV below those of the lowest triplet state, while the triplet ground states tend to
be more cumulenic and are preferred by 0.6−0.8 eV. A comparison of the properties of the di-heteroatom
terminated clusters, on the basis of the atomic properties of nitrogen and phosphorus, is presented. Some
important differences in molecular properties are highlighted.