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Study of the Diradicaloid Character in a Prototypical Pancake‐Bonded Dimer: The Stacked Tetracyanoethylene (TCNE) Anion Dimer and the Neutral K2TCNE2 Complex
Authors:Zhong‐hua Cui  Prof. Hans Lischka  Dr. Thomas Mueller  Dr. Felix Plasser  Prof. Miklos Kertesz
Affiliation:1. Department of Chemistry, Georgetown University, 37th & O Streets, NW, Washington, DC 20057‐1227 (USA);2. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX 79409‐1061 (USA);3. Institute of Advanced Simulation, Jülich Supercomputer Centre, Forschungszentrum Jülich, 52425 Jülich (Germany);4. Interdisciplinary Center for Scientific Computing, Ruprecht‐Karls‐University, Im Neuenheimer Feld 368, 69120 Heidelberg (Germany)
Abstract:
Keywords:bond theory  density functional theory calculations  pancake bonding  radical ions  stacking interactions
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