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Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations
22.I. Fujita, Y. Teki, T. Takui, T. Kinoshita, K. Itoh, F. Miko, Y. Sawaki, H. Iwamura, A. Izuoka, and T. Sugawara, J. Am. Chem. Soc. 112, 4074 (1990).
33.F. Aquilante, L. D. Vico, N. Ferré, G. Ghigo, P. -Å. Malmqvist, P. Neogrády, T. B. Pedersen, M. Pitoňák, M. Reiher, B. O. Roos, L. Serrano-Andrés, M. Urban, V. Veryazov, and R. Lindh, J. Comput. Chem. 31, 224 (2010).
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An investigation into spin structures of poly(-phenylenecarbene), a prototype of magnetic organic molecules, is presented using the ab initio density matrix renormalization group method. It is revealed by achieving large-scale multireference calculations that the energy differences between high-spin and low-spin states (spin-gaps) of polycarbenes decrease with increasing the number of carbene sites. This size-dependency of the spin-gaps strikingly contradicts the predictions with single-reference methods including density functional theory. The wave function analysis shows that the low-spin states are beyond the classical spin picture, namely, much of multireference character, and thus are manifested as strongly correlated quantum states. The size dependence of the spin-gaps involves an odd-even oscillation, which cannot be explained by the integer-spin Heisenberg model with a single magnetic-coupling constant.
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