Relativistic (SR‐ZORA) quantum theory of atoms in molecules properties

Anderson, James S.; Rodríguez, Juan I.; Ayers, Paul W.; Götz, Andreas W.

doi:10.1002/jcc.24520

Cited by 15 publications

(14 citation statements)

References 44 publications

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“…∇ 2 ρ(r) is increased by 10% in UO 2 2+ with respect to scalar relativistic calculations, showing a more depleted electron density at the U-O BCPs [166,168]. Anderson et al [169] perform DFT and QTAIM calculations at both the non-relativistic level and using the scalar relativistic ZORA for H 2 O, X(C 5 H 5 ) 2 (X=Fe, Ru, Os), Au 4 and UF 6 compounds. In the case of UF 6 , the difference in the electron density and its Laplacian at U-F BPCs is ca 2% and 19%, respectively between the SR-ZORA and the non-relativistic frameworks.…”

Section: Bonding Analysismentioning

confidence: 99%

Electronic structure theory to decipher the chemical bonding in actinide systems

Dognon

2017

Coordination Chemistry Reviews

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International audienceThe chemical bonding in actinide compounds is usually analysed by inspecting the shape and the occupation of the orbitals or by calculating bond orders which are based on orbital overlap and occupation numbers. However, this may not give a definite answer because the choice of the partitioning method may strongly influence the result possibly leading to qualitatively different answers. In this review, we summarized the state-of-the-art of methods dedicated to the theoretical characterisation of bonding including charge, orbital, quantum chemical topology and energy decomposition analyses. This review is not exhaustive but aims to highlight some of the ways opened up by recent methodological developments. Various examples have been chosen to illustrate this progress

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Section: Bonding Analysismentioning

confidence: 99%

Electronic structure theory to decipher the chemical bonding in actinide systems

Dognon

2017

Coordination Chemistry Reviews

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“…There has been a lot of work on performing QTAIM calculations with electron densities that include relativity . Several researchers have investigated the changes in topology of molecules containing heavy atoms by comparing nonrelativistic calculations with various approximate relativistic calculations. Eickerling et al., Fux and Reiher, and Bučinský et al .…”

Section: Introductionmentioning

confidence: 99%

“…We have shown previously that in molecules with heavy atoms, relativistic effects can change critical‐point properties by 10 to 30 %, compared to the corresponding non‐relativistic (NR) properties . These differences can be crucial to properly describing the topology of a molecule.…”

Section: Introductionmentioning

confidence: 99%

“…Insofar,c onsidering that the zero-flux criterion Equation (1) was motivated by appearanceoft he Laplacian operatori nt he nonrelativistic kinetic energy,i ti sp erhaps surprising that the same condition would be appropriate for other relativistic treatmentsa nd, in particular, ZORA. However, the work of Anderson et al [40][41][42][43] establishest hat Equation (1) is appropriate in both the relativistic and nonrelativistic domains.…”

Section: Introductionmentioning

confidence: 99%

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Molecular QTAIM Topology Is Sensitive to Relativistic Corrections

Anderson

Rodríguez

Ayers

et al. 2019

Chemistry A European J

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The topology of the molecular electron density of benzene dithiol gold cluster complex Au4−S−C6H4−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.

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“…In this context, researchers in Latin America have further contributed to the inclusion of relativity effects on QCT, as is the case of several research groups worldwide . For instance, Anderson et al assessed the relativistic effect on the topology of the electron density and the computation of the properties of atoms in molecules and implemented relativistic QTAIM analyses in the ADF quantum chemistry code. These workers considered the Scalar Relativistic Zeroth‐Order Regular Approximation (SR‐ZORA).…”

Section: Further Developments In Qctmentioning

confidence: 99%

Latin American contributions to quantum chemical topology

García‐Revilla

Cortés‐Guzmán

Rocha‐Rinza

et al. 2018

Int J of Quantum Chemistry

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We survey the contributions from Latin American theoretical chemists to the field of quantum chemical topology (QCT) over nearly the last 30 years with emphasis on the developments and applications of the quantum theory of atoms in molecules (QTAIM). Applications of QCT in the fields of excited states, electron delocalization, chemical bond, aromaticity, conformational analysis, spectroscopic properties, and chemical reactivity are presented. We also consider the coupling of QTAIM with time‐dependent density functional theory, the virial theorem in the Kohn‐Sham method and the inclusion of electron dynamical correlation in the interacting quantum atoms method using coupled cluster and multi‐configurational densities. Additionally, we describe the development of efficient algorithms for the calculation of topological properties derived from the electron density. This review is aimed not only at providing an account of the contributions to QCT in Latin America but also at stimulating guides for further progress in the field.

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Relativistic (SR‐ZORA) quantum theory of atoms in molecules properties

Cited by 15 publications

References 44 publications

Electronic structure theory to decipher the chemical bonding in actinide systems

Electronic structure theory to decipher the chemical bonding in actinide systems

Molecular QTAIM Topology Is Sensitive to Relativistic Corrections

Latin American contributions to quantum chemical topology

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