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physics.chem-ph2017★ 3 cited
Mechanisms of localization in isotope-substituted dynamical Jahn-Teller systems
Naoya Iwahara, Tohru Sato, Kazuyoshi Tanaka +1
The mechanisms of localization of Jahn-Teller deformations and vibronic wavefunctions in isotope substituted dynamical Jahn-Teller systems are elucidated. It is found that the loca…
physics.chem-ph2012★ 10 cited
Critical Reinvestigation on Vibronic Couplings in Picene from View of Vibronic Coupling Density Analysis
Tohru Sato, Naoya Iwahara, Kazuyoshi Tanaka
Vibronic coupling constants in the monoanionic, trianionic, and excited states of picene are evaluated from the total energy gradients using the density functional theory. Employin…