Molecular QTAIM Topology Is Sensitive to Relativistic Corrections Academic Article uri icon

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  • The topology of the molecular electron density of benzene dithiol gold cluster complex Au4 -S-C6 H4 -S'-Au'4 changed when relativistic corrections were made and the structure was close to a minimum of the Born-Oppenheimer energy surface. Specifically, new bond paths between hydrogen atoms on the benzene ring and gold atoms appeared, indicating that there is a favorable interaction between these atoms at the relativistic level. This is consistent with the observation that gold becomes a better electron acceptor when relativistic corrections are applied. In addition to relativistic effects, here, we establish the sensitivity of molecular topology to basis sets and convergence thresholds for geometry optimization.


  • Anderson, James SM
  • Rodríguez, Juan I
  • Ayers, Paul
  • Trujillo‐González, Daniel E
  • Götz, Andreas W
  • Autschbach, Jochen
  • Castillo‐Alvarado, Fray L
  • Yamashita, Koichi

publication date

  • February 18, 2019