TY - JOUR
T1 - Electron affinities of small linear carbon clusters. Coupled cluster calculations with first-order correlation orbitals
AU - Adamowicz, Ludwik
PY - 1991
Y1 - 1991
N2 - Electron affinities of the C3, C4, C5, and C6 linear clusters are theoretically determined using an ab initio procedure which combines the first-order correlation orbital method and the coupled cluster method. The theoretical values 1.58, 3.41, 2.43, and 3.69 e.V. for C3, C4, C5, and C6, respectively, are systematically lower than the experimental estimates of Smalley et al. [Chem. Phys. Lett. 144, 431 (1988) ] (1.95, 3.70, 2.80, and 4.10 e.V.); however, the trends corresponding to the odd-even numbered chain alternation and to the increase of the size of the cluster are very similar.
AB - Electron affinities of the C3, C4, C5, and C6 linear clusters are theoretically determined using an ab initio procedure which combines the first-order correlation orbital method and the coupled cluster method. The theoretical values 1.58, 3.41, 2.43, and 3.69 e.V. for C3, C4, C5, and C6, respectively, are systematically lower than the experimental estimates of Smalley et al. [Chem. Phys. Lett. 144, 431 (1988) ] (1.95, 3.70, 2.80, and 4.10 e.V.); however, the trends corresponding to the odd-even numbered chain alternation and to the increase of the size of the cluster are very similar.
UR - http://www.scopus.com/inward/record.url?scp=0000895119&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000895119&partnerID=8YFLogxK
U2 - 10.1063/1.460033
DO - 10.1063/1.460033
M3 - Article
AN - SCOPUS:0000895119
SN - 0021-9606
VL - 94
SP - 1241
EP - 1246
JO - The Journal of chemical physics
JF - The Journal of chemical physics
IS - 2
ER -