Triplet excitations in molecular pairs of anthracene and anthracene/TCNB: Numerical evaluation of charge-transfer contributions and ESR transition energies
作者： P. Reineker , B.J. Schmid , P. Petelenz
DOI: 10.1016/0301-0104(84)80042-7
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摘要: Abstract The charge-transfer contributions and energy eigenvalues of triplet excitations in molecular pairs anthracene anthracene/TCNB are determined by evaluating the Schrodinger equation numerically using reasonable estimates for matrix elements involved. calculation starts from a many-particle hamiltonian second quantized form takes into account kinetic, potential Coulomb interaction energies electrons, their Zeeman an external magnetic field spin-spin energy.
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