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Updated: Jun 4, 2026

Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
Published on: August 6, 2018
Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach
Vincenzo Barone1, Ivo Cacelli, Alessandro Ferretti
1Scuola Normale Superiore, Piazza dei Cavalieri, I-56126 Pisa, Italy. vincenzo.barone@sns.it
Abstract:
We report on the calculation of the spin-spin coupling term J in a diarylnitroxide diradical system which is a slightly simplified version of a recently synthesized stable species with a triplet ground state. We have applied our complementary space perturbative approach using virtual orbitals appropriately modified with the aim of investigating, through molecular fragmentation, the effects of the non-bridge aryls. We show how by using multireference CI techniques it is now possible to obtain accurate and reliable values of J even for large organic radicals, the basic units of longer chain polyradical systems.
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