Study of possible photodissociation channels in linear carbon clusters C-n (n=4-6)
- 化学化工－已发表论文 
Ab initio calculations are used to determine molecular properties of linear carbon clusters C-n (n=3-6) in ground and electronically excited states relative to photodissociation processes. MRD-CI calculations predict that in C-3 and C-5 the singlet-triplet splitting between the (1)Pi(u) and (3)Pi(u) arising from the same configuration is about 1 eV similar as in C-2. The energy differences between (1)Delta(g) and (1)Sigma(g)(+) corresponding to the same pi(g)(2) or pi(u)(2) configuration in C-4 and C-6 are less than 0.2 eV. Calculations support experimental finding that the energetically most favorable fragmentation channel for linear carbon clusters C-n (n=4-6) corresponds to the loss of C-3 to give its partner fragment Cn-3. Further fragmentation channels are discussed, (C) 2002 Published by Elsevier Science B.V.