ISSN:
1432-2234
Schlagwort(e):
Carbon clusters
;
C8/C10
;
Equilibrium geometries
;
Electronic structure calculations
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Summary The equilibrium geometries of C8 and C10 have been determined from electronic structure calculations, using a variety of correlated methods and large basis sets of atomic natural orbitals. For C8, a cyclic form withC 4h symmetry (1 A g) and a linear, cumulene-like form (3Σ g − ) are isoenergetic candidates for the electronic ground state. For C10, the ground-state equilibrium structure is definitely monocyclic. Three different cyclic structures have been considered here, i.e. cumulenicD 10h , distorted-cumulenicD 5h and acetylenicD 5h . These are all essentially isoenergetic, and are about 50 kcal/mol below the linear3Σ g − state. The choice of basis sets and methods used has a strong impact on the predicted ground-state structures.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF01132831
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