Résumé
Ab initio MO and density functional theory calculations are applied to the investigation of the relationship between the spin state and the second hyperpolarizabilities ( ) of diradical molecules, singlet and triplet 1-4-bis-(imidazol-2-ylidene)-cyclohexa-2,5-diene (BI2Y). The value of the diradical molecule with intermediate diradical character in the singlet state is turned out to be significantly reduced in the triplet state due to the Pauli principle.
langue originale | Anglais |
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Pages (de - à) | 33-36 |
Nombre de pages | 4 |
journal | Nonlinear Optics Quantum Optics |
Volume | 34 |
Numéro de publication | 1-4 SPEC. ISS. |
Etat de la publication | Publié - 19 déc. 2005 |