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Triplet excitations in molecular pairs of anthracene and anthracene/TCNB: Numerical evaluation of charge-transfer contributions and ESR transition energies

Chemical Physics, ISSN: 0301-0104, Vol: 91, Issue: 1, Page: 59-67
1984
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The charge-transfer contributions and energy eigenvalues of triplet excitations in molecular pairs of anthracene and of anthracene/TCNB are determined by evaluating the Schrödinger equation numerically using reasonable estimates for the matrix elements involved. The calculation starts from a many-particle hamiltonian in second quantized form and takes into account the kinetic, potential and Coulomb interaction energies of the electrons, their Zeeman energy in an external magnetic field and their spin-spin interaction energy.

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