Ab initio energy-adjusted pseudopotentials for elements of groups 13–17
1993/12/20 by Andreas Bergner, Michael Dolg, Wolfgang Küchle +3 · 2,861 citations
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Atomic physics #Chemistry #Electron and X-Ray Spectroscopy Techniques #Excitation #Ion #Ionization #Ionization energy #Molecule #Physics #Pseudopotential #Quantum mechanics #Valence (chemistry)
paper · doi:10.1080/00268979300103121
published in Molecular Physics 80(6), 1431-1441 (Taylor & Francis)
openalex publication_date 1993/12/20 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06
Abstract
Quasi-relativistic energy-adjusted ab initio pseudopotentials for the elements of groups 13–17 up to atomic number 53 (I) are presented together with corresponding energy-optimized valence basis sets. Test calculations for atomic excitation and ionization energies show the reliability of the derived pseudopotentials and basis sets.
Cited by
- Alkene Hydrogenation by a Cationic, Nine‐Coordinate Molybdenum(VI) Pentahydride Catalyst
- Accurate atomic correlation and total energies for correlation consistent effective core potentials II: Rb-Xe elements
- Polynuclear Gold Complexes with Bridging Selenido Ligands. Theoretical Studies of Gold−Gold Interactions
- Four-electron reduction of benzene by a samarium(ii)-alkyl without the addition of external reducing agents
- Earth-abundant photocatalyst for H 2 generation from NH 3 with light-emitting diode illumination
- A theoretical study of the 77Se NMR and vibrational spectroscopic properties of SenS8n ring molecules
- Theory of the d10−d10 Closed-Shell Attraction. 4. X(AuL)nm+ Centered Systems
- Combining low-cost electronic structure theory and low-cost parallel computing architecture
- A new generation of effective core potentials: Selected lanthanides and heavy elements II
- Sb8(GaCl4)2: Isolation of a Homopolyatomic Antimony Cation
- Theoretical Insight into the C−C Coupling Reactions of the Vinyl, Phenyl, Ethynyl, and Methyl Complexes of Palladium and Platinum
- Theoretical Insights into Electrochemical CO2 Reduction Mechanisms Catalyzed by Surface-Bound Nitrogen Heterocycles
- Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTP
- Candidate molecular ions for an electron electric dipole moment experiment
- Polyiodide Hybrid Perovskites: A Strategy To Convert Intrinsic 2D Systems into 3D Photovoltaic Materials
- Gold Behaves as Hydrogen in the Intermolecular Self‐Interaction of Metal Aurides MAu4 (M=Ti, Zr, and Hf)
- Renormalization of quasiparticle hopping integrals by spin interactions in layered copper oxides
- Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals
- Quasiparticle Bands in Cuprates by Quantum-Chemical Methods: Towards anAb InitioDescription of Strong Electron Correlations
- Diffusion Monte Carlo Method with Lattice Regularization
- Electron correlations for ground-state properties of group-IV semiconductors
- Correlation consistent valence basis sets for use with the Stuttgart–Dresden–Bonn relativistic effective core potentials: The atoms Ga–Kr and In–Xe
- Charge ordering in Ir dimers in the ground state of Ba5AlIr2O11
- Influence of electron correlations on ground-state properties of III-V semiconductors
- Synthesis, Photochemical, and Redox Properties of Gold(I) and Gold(III) Pincer Complexes Incorporating a 2,2':6',2"-Terpyridine Ligand Framework. [europepmc]
- Metal-Metal Bonding in Uranium-Group 10 Complexes. [europepmc]
- Intermolecular Singlet and Triplet Exciton Transfer Integrals from Many-Body Green's Functions Theory. [europepmc]
- The key role of Au-substrate interactions in catalytic gold subnanoclusters. [europepmc]
- Isomeric Broadening of C 60 + Electronic Excitation in Helium Droplets: Experiments Meet Theory. [europepmc]
- Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTP. [europepmc]
- The 125 Te Chemical Shift of Diphenyl Ditelluride: Chasing Conformers over a Flat Energy Surface. [europepmc]
- Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory. [europepmc]
- Nitropyridine-1-Oxides as Excellent π-Hole Donors: Interplay between σ-Hole (Halogen, Hydrogen, Triel, and Coordination Bonds) and π-Hole Interactions. [europepmc]
- Stability Study of Hypervalent Tellurium Compounds in Aqueous Solutions. [europepmc]
- Calcium Valence-to-Core X-ray Emission Spectroscopy: A Sensitive Probe of Oxo Protonation in Structural Models of the Oxygen-Evolving Complex. [europepmc]
- DFT Modeling of Organocatalytic Ring-Opening Polymerization of Cyclic Esters: A Crucial Role of Proton Exchange and Hydrogen Bonding. [europepmc]
- Iron-Catalyzed Reductive Coupling of Alkyl Iodides with Alkynes To Yield cis -Olefins: Mechanistic Insights from Computation. [europepmc]
- Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2. [europepmc]
- XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions. [europepmc]
- Catalytic asymmetric nucleophilic fluorination using BF 3 ·Et 2 O as fluorine source and activating reagent. [europepmc]
- Selective Adsorption of Amino Acids in Crystals of Monohydrocalcite Induced by the Facultative Anaerobic Enterobacter ludwigii SYB1. [europepmc]
- Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions. [europepmc]
- Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron-Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco. [europepmc]
- Iodonium salts as efficient iodine(iii)-based noncovalent organocatalysts for Knorr-type reactions. [europepmc]
- Cu(ii)-alginate-based superporous hydrogel catalyst for click chemistry azide-alkyne cycloaddition type reactions in water. [europepmc]
- Searching for double σ- and π-aromaticity in borazine derivatives. [europepmc]
- Octahedral Molybdenum Iodide Clusters Supported on Graphene for Resistive and Optical Gas Sensing. [europepmc]
- Controlling oncogenic KRAS signaling pathways with a Palladium-responsive peptide. [europepmc]
- Nonredox trivalent nickel catalyzing nucleophilic electrooxidation of organics. [europepmc]
Related