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We calculated the Madelung energies of both the ground state and excitedstates in tetrathiafulvalene - p-chloranil (TTF-CA) by taking into accountintramolecular charge distribution. The distribution is found to be significantin the neutral-ionic (NI) transition. In the ionic phase, the Madelung energydepends more strongly on the intermolecular distance perpendicular to the$\pi$-stacking chains than on that along the chains. This indicates that simplesingle-chain models neglecting interchain electrostatic coupling are notadequate. The gain of the Madelung energy due to dimerization is concluded tobe small compared with the other structural changes. We also calculated theformation energy of excited state domains, which appear in the initial processof the phase transition. A one-dimensional excited domain has the smallestenergy among the possible domains with the same number of molecules, and theenergy per molecule is considerably reduced in increasing the domain size. Itis consistent with the experimental suggestion that a large number ofexcitations were generated by only one photon.Comment: 6 pages, 6 figures, Phys. Rev. B, in pres

physical review. b, condensed matter

Crucial effects of intramolecular charge distribution on the neutral-ionic transition of tetrathiafulvalene–<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>p</mml:mi></mml:math>-chloranil

Crucial effects of intramolecular charge distribution on the neutral-ionic transition of tetrathiafulvalene–p-chloranil