论文信息 - Full-CI calculations of alternant cyclic polyenes (CH)N, N=2, 4, 6, ƒ 18, in the PPP approximation

Full-CI calculations of alternant cyclic polyenes (CH)N, N=2, 4, 6, ƒ 18, in the PPP approximation

Abstract Full-CI calculations are performed on the PPP model of alternant cyclic polyenes using a recently developed direct full-CI algorithm based on an expansion in Slater determinants. By exploiting the cyclic symmetry and a partial spin adaptation, we have been able to compute a full-CI wavefunction and energy up to N = 18 on the CRAY YMP 8/432 of the Italian University Computing Centre CINECA. The wavefunctions and energies for the series N = 4ν and N = 4ν + 2 are discussed and their behaviour as functions of N is analyzed.

Stefano Evangelisti | S. Evangelisti | G. L. Bendazzoli | Gianluigi Bendazzoli

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