Charge, bond order and valence in the AB initio SCF theory

1983/05/01 by I. Mayer · 2,245 citations
Chemistry · Materials Science · Mathematics · #Ab initio #Atom (system on chip) #Atomic physics #Basis set #Bond length #Bond order #Charge (physics) #Chemistry #Computational chemistry #Density functional theory #Generalized valence bond #History and advancements in chemistry #Inorganic and Organometallic Chemistry #Linear combination of atomic orbitals #Mathematics #Modern valence bond theory #Molecular orbital #Molecule #Mulliken population analysis #Multiplicity (mathematics) #Physics #Quantum mechanics #Thermal and Kinetic Analysis #Valence (chemistry) #Valence bond theory

paper · doi:10.1016/0009-2614(83)80005-0

published in Chemical Physics Letters 97(3), 270-274 (Elsevier BV)

openalex publication_date 1983/05/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Cited by

• On the use of chemical bonding descriptors in machine learning
• Use of Fisher information in quantum chemistry
• Solvent-Dependent Photophysical Properties of a Semiconducting One-Dimensional Silver Cluster-Assembled Material
• Hidden in plain sight: commonly used copper N-heterocyclic carbene catalysts gain stabilization from anagostic Cu⋯H–C interactions
• Two-electron valence indices from the Kohn-Sham orbitals
• Modified valence indices from the two‐particle density matrix
• Hartree-Fock difference approach to chemical valence: Three-electron indices inUHF approximation
• The Exploration of Chemical Reaction Networks
• External electric fields drive the formation of P → C dative bonds
• Quaternary ammonium salt ionic liquids as catalysts in the cycloaddition reaction of epoxides with CO2 in the presence of hydrogen bond donors
• Coordination of XeF 2 to Fluoridometal Cations: The Adduct Cations [PtF 3 (XeF 2 ) 3 ] + and [PdF 3 (XeF 2 ) 3 ] +
• Bond order and valence indices: A personal account
• Dcdftbmd: Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations
• Modulating Bond Order and Aromaticity in Dual‐BN‐Bonded Dihydrophenazine for Multi‐Stimuli Responsiveness
• Fluorescence Modulation through the Inverted Energy Gap Law in Triply N−B←N‐Containing Windmill‐Shaped Triazines
• Lignocellulosic biomass pyrolysis mechanism: A state-of-the-art review
• Synthesis and characterization of neutral and cationic 1-tris(pyrazolyl)borate organo-beryllium complexes
• On the magnetic criteria of aromaticity in topologically spherical molecules: theoretical tools for the magnetic response of giant fullerenes C 240 and C 540
• Electrophilic insertion and ring growth in 1,2,5-azadiborolidines: theoretical evidence for boron-driven expansion
• Thiocarbonyl Pseudohalides – The Curious Case of Thiocarbonyl Dithiocyanate
• On the entanglement of chromophore and solvent orbitals
• A simple method of identifying π orbitals for non-planar systems and a protocol of studying π electronic structure
• Quantum chemical valence indices from the one-determinantal difference approach
• Enhanced catalytic performance of oxidized Ru supported on N-doped mesoporous carbon for acetylene hydrochlorination
• Ab Initio Density Functional Theory Studies of Hydrogen Adsorption at the V2O5(010) Surface
• A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
• A Cryptand-Encapsulated Germanium(II) Dication
• Multiwfn: A multifunctional wavefunction analyzer
• Ab Initio Study of 4(5)-Methylimidazole in Aqueous Solution
• An observable-based interpretation of electronic wavefunctions: application to “hypervalent” molecules
• Robust electro-mechanical actuation in hydrogenated Xenes leading to reversible topological transition
• A Java Chemical Structure Editor Supporting the Modular Chemical Descriptor Language (MCDL)
• High-Yielding Palladium-Catalyzed Intramolecular Alkane Arylation: Reaction Development and Mechanistic Studies
• Chemical bonding analysis of excited states using the adaptive natural density partitioning method
• ”Developing paradigms of chemical bonding: adaptive natural density partitioning
• New Way for Probing Bond Strength
• An electronic aromaticity index for large rings
• Electrons and Hydrogen-Bond Connectivity in Liquid Water
• The correlation theory of the chemical bond
• On the origin of internal rotation in ammonia borane. [europepmc]
• Metal-Metal Bonding in Uranium-Group 10 Complexes. [europepmc]
• The correlation theory of the chemical bond. [europepmc]
• A DFT study of uranyl hydroxyl complexes: structure and stability of trimers and tetramers. [europepmc]
• Quantum Chemical Calculations on CHOP Derivatives-Spanning the Chemical Space of Phosphinidenes, Phosphaketenes, Oxaphosphirenes, and COP - Isomers. [europepmc]
• Diiron oxo reactivity in a weak-field environment. [europepmc]
• How do the Hückel and Baird Rules Fade away in Annulenes? [europepmc]
• Understanding the Relation between Structural and Spectral Properties of Light-Harvesting Complex II. [europepmc]
• Toward an Understanding of the Pressure Effect on the Intramolecular Vibrational Frequencies of Sulfur Hexafluoride. [europepmc]
• A Combined Spectroscopic and Computational Study on the Mechanism of Iron-Catalyzed Aminofunctionalization of Olefins Using Hydroxylamine Derived N-O Reagent as the "Amino" Source and "Oxidant". [europepmc]
• Chalcogen Bonding in the Molecular Dimers of WCh 2 (Ch = S, Se, Te): On the Basic Understanding of the Local Interfacial and Interlayer Bonding Environment in 2D Layered Tungsten Dichalcogenides. [europepmc]
• Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis. [europepmc]
• l-Alanine capping of ZnO nanorods: increased carrier concentration in ZnO/CuI heterojunction diode. [europepmc]
• Uranium: The Nuclear Fuel Cycle and Beyond. [europepmc]
• Determining Repulsion in Cyclophane Cages. [europepmc]
• Nickel boryl complexes and nickel-catalyzed alkyne borylation. [europepmc]
• Genuine quadruple bonds between two main-group atoms. Chemical bonding in AeF - (Ae = Be-Ba) and isoelectronic EF (E = B-Tl) and the particular role of d orbitals in covalent interactions of heavier alkaline-earth atoms. [europepmc]
• Multiscale Frozen Density Embedding/Molecular Mechanics Approach for Simulating Magnetic Response Properties of Solvated Systems. [europepmc]
• A human-machine interface for automatic exploration of chemical reaction networks. [europepmc]
• Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors. [europepmc]
• Exploring the Use of "Honorary Transition Metals" To Push the Boundaries of Planar Hypercoordinate Alkaline-Earth Metals. [europepmc]
• Tetravalent Terbium Chelates: Stability Enhancement and Property Tuning. [europepmc]
• Computation-Aided Development of Next-Generation Extractants for Trivalent Actinide and Lanthanide Separation. [europepmc]
• The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations. [europepmc]
• Randomly oriented covalent organic framework membrane for selective Li + sieving from other ions. [europepmc]