Theoretical studies of linear CnP- (n=1 similar to 11) cluster ions
- 化学化工－已发表论文 
A series of carbon cluster anions with a phosphorus atom had been produced in the experiment. Ab initio calculations at the HF/6-311* level were carried out on the cluster ions with linear configuration. The calculated electronic structure, system energy and fragmentation energies of six dissociation channels exhibit odd/even alternation which agrees very well with the experimental observations. According to the calculated results, HOMO of CnP- with odd n is full-filled bonding orbitals, so it is more stable than CnP- with even n, whose HOMO is also doubler degenerated but it is half-filled non-bonding orbitals. The optimized bond lengths of the cluster anions show that C-P bond of CnP- with odd n is triplet. On contrast, the bond of CnP- with even n is singlet, so it is easier to be broken.