TY - JOUR
T1 - Molecular QTAIM Topology Is Sensitive to Relativistic Corrections
AU - Anderson, James S.M.
AU - Rodríguez, Juan I.
AU - Ayers, Paul W.
AU - Trujillo-González, Daniel E.
AU - Götz, Andreas W.
AU - Autschbach, Jochen
AU - Castillo-Alvarado, Fray L.
AU - Yamashita, Koichi
N1 - Publisher Copyright:
© 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
PY - 2019/2/18
Y1 - 2019/2/18
N2 - The topology of the molecular electron density of benzene dithiol gold cluster complex Au 4 −S−C 6 H 4 −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.
AB - The topology of the molecular electron density of benzene dithiol gold cluster complex Au 4 −S−C 6 H 4 −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.
KW - Amsterdam density functional
KW - computational chemistry
KW - quantum theory of atoms in molecules
KW - topology
UR - http://www.scopus.com/inward/record.url?scp=85060615596&partnerID=8YFLogxK
U2 - 10.1002/chem.201804464
DO - 10.1002/chem.201804464
M3 - Artículo
C2 - 30393899
SN - 0947-6539
VL - 25
SP - 2538
EP - 2544
JO - Chemistry - A European Journal
JF - Chemistry - A European Journal
IS - 10
ER -