Abstract
One-electron wavefunctions for even polyenes and annulenes exhibiting bond alternation are derived in the Hückel approximation. Formulae for the one-particle density matrix are obtained. The dependence of the forbidden zone and the total π-electron energy on structural parameters is shown and a method of searching for roots (real and complex) of the Lennard-Jones equation proposed.
| Original language | English |
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| Pages (from-to) | 560-565 |
| Number of pages | 6 |
| Journal | Chemical Physics Letters |
| Volume | 78 |
| Issue number | 3 |
| Publication status | Published - 15 Mar 1981 |