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Chunping Hu, Ryo Komakura, Zhengcao Li and Kazuyuki Watanabe TDDFT study on quantization behaviors of nonadiabatic couplings in polyatomic systems International Journal of Quantum Chemistry 113

Version of Record online: 14 APR 2012 | DOI: 10.1002/qua.24130

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Nonadiabatic couplings (NAC) are key for simulation of nonadiabatic processes that span multiple potential-energy surfaces. It is known that angular NAC are quantized as 1/2 near conical intersections in triatomic Jahn–Teller systems. To gain further insight into polyatomic systems, this work performed extensive calculations of angular NAC using time-dependent density functional theory. For Jahn-Teller systems with more than three atoms, the angular NAC show strong oscillating behavior while their integral is still quantized as π.

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