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Core Electron Energies, Infrared Intensities, and Atomic Charges
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/9780470125793.ch6openalex-snapshot
Net Atomic Charge and Multipole Models for the ab Initio Molecular Electric Potential
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Are ionic solids really built of ions? New evidence from x‐ray diffraction
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Representation of the molecular electrostatic potential by a net atomic charge model
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An approach to computing electrostatic charges for molecules
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A unified treatment of valence and bond order from density operators
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Atomic charges derived from electrostatic potentials: A detailed study
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Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
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Principal component analysis of dipole moment derivative signs of chloroform
inferredcites →https://doi.org/10.1002/jcc.540120802openalex-snapshot
Charges derived from distributed multipole series
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Bonded-atom fragments for describing molecular charge densities
inferredcites →https://doi.org/10.1007/pl00020125openalex-snapshot
Valency. II. Applications to molecules with first-row atoms
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A relaxation correction to core-level binding-energy shifts in small molecules
inferredcites →https://doi.org/10.1016/0009-2614(83)80337-6openalex-snapshot
Experimental atomic charges from infrared intensities. Comparison with “ab initio” values
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The dipole moment derivatives and charge flux parameters from vibrational absorption intensities of ethylene oxide
inferredcites →https://doi.org/10.1016/0022-2860(90)87033-topenalex-snapshot
Infrared intensities: from intensity parameters to an overall understanding of the spectrum
inferredcites →https://doi.org/10.1016/0022-2860(93)80253-ropenalex-snapshot
X-ray determination of effective charges on sulphur, phosphorus, silicon and chlorine atoms
inferredcites →https://doi.org/10.1016/0022-2860(93)85012-jopenalex-snapshot
X-ray investigation of the electron structure of organic compounds containing SiS and SiO bonds
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Infrared spectroscopy and molecular structure
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Local electronegativity and chemical shift in Si and Ge based molecules and alloys
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Core-electron binding energies for gaseous atoms and molecules
inferredcites →https://doi.org/10.1016/0166-1280(92)85003-4openalex-snapshot
An observable-based interpretation of electronic wavefunctions: application to “hypervalent” molecules
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A principal component analysis of the methyl fluoride polar tensors
inferredcites →https://doi.org/10.1016/0166-1280(94)03990-3openalex-snapshot
Principal component analysis of the methylene chloride polar tensors
inferredcites →https://doi.org/10.1016/0301-0104(79)85032-6openalex-snapshot
Inner shell electron energy loss studies of HCN and C2N2
inferredcites →https://doi.org/10.1016/0301-0104(95)00202-yopenalex-snapshot
Does the electronegativity scale apply to ionic crystals as to molecules? A theoretical study of the bonding character in molecular and crystalline alkaline-earth oxides based on dipole moments
inferredcites →https://doi.org/10.1016/0368-2048(72)80027-6openalex-snapshot
ESCA studies of CO2, CS2 and COS
inferredcites →https://doi.org/10.1016/0368-2048(72)85016-3openalex-snapshot
Molecular spectroscopy by means of ESCA
inferredcites →https://doi.org/10.1016/0368-2048(74)85066-8openalex-snapshot
Accurate core ionization potentials and photoelectron kinetic energies for light elements
inferredcites →https://doi.org/10.1016/0368-2048(75)80038-7openalex-snapshot
Core photoelectron spectroscopy of some acetylenic molecules
inferredcites →https://doi.org/10.1016/0368-2048(77)85021-4openalex-snapshot
Shakeup spectra and core ionization potentials for formaldehyde. The role of electron spin in shakeup
inferredcites →https://doi.org/10.1016/0368-2048(77)85066-4openalex-snapshot
Correlations between ESCA chemical shifts and modified sanderson electronegativity calculations
inferredcites →https://doi.org/10.1016/0368-2048(90)80014-2openalex-snapshot
Non-linear relationship between carbon core-level electron binding energies and mulliken charge on the carbon atoms
inferredcites →https://doi.org/10.1016/0368-2048(90)80142-wopenalex-snapshot
Molecular orbital theory for the analysis of photoemission spectra
inferredcites →https://doi.org/10.1016/0584-8539(70)80208-2openalex-snapshot
Calculation of infrared band intensities of various chlorinated methanes
inferredcites →https://doi.org/10.1016/s0065-2199(08)60106-2openalex-snapshot
Point-Charge Models for Molecules Derived from Least-Squares Fitting of the Electric Potential
inferredcites →https://doi.org/10.1021/cr00088a005openalex-snapshot
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
inferredcites →https://doi.org/10.1021/ic50135a038openalex-snapshot
Correlation of core electron binding energies with charge distributions for compounds of carbon, silicon, and germanium
inferredcites →https://doi.org/10.1021/ic50141a028openalex-snapshot
Calculation of atomic charges by an electronegativity equalization procedure
inferredcites →https://doi.org/10.1021/ic50149a031openalex-snapshot
Evidence for hyperconjugation from an x-ray photoelectron spectroscopic study of isoelectronic compounds
inferredcites →https://doi.org/10.1021/ic50153a047openalex-snapshot
Core photoelectron spectroscopy of some volatile phosphorus halides
inferredcites →https://doi.org/10.1021/j100029a010openalex-snapshot
Infrared Vibrational Intensities and Polar Tensors of the Fluorochloromethanes
inferredcites →https://doi.org/10.1021/j100045a018openalex-snapshot
A Delta Self-Consistent-Field Study of Core Electron Binding Energies of Model Molecules for the Aluminum/Polythiophene Interface
inferredcites →https://doi.org/10.1021/j100119a017openalex-snapshot
Principal component analyses of the methyl chloride, bromide, and iodide polar tensors
inferredcites →https://doi.org/10.1021/j100161a070openalex-snapshot
Charge equilibration for molecular dynamics simulations
inferredcites →https://doi.org/10.1021/j100177a023openalex-snapshot
Principal component analysis of the polar tensors of difluoromethane and difluoromethane-d2
inferredcites →https://doi.org/10.1021/j100323a006openalex-snapshot
Some new ideas in the theory of intermolecular forces: anisotropic atom-atom potentials
inferredcites →https://doi.org/10.1021/j100345a021openalex-snapshot
Dipole moment derivative signs, polar tensors, and vibrational intensities of hexafluoroethane
inferredcites →https://doi.org/10.1021/j100361a006openalex-snapshot
Experimental charge densities in chemistry: what is next?
inferredcites →https://doi.org/10.1021/j100370a086openalex-snapshot
Partition of the dipole moment and atomic polar tensor: the water molecule
inferredcites →https://doi.org/10.1021/j100494a019openalex-snapshot
Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acid
inferredcites →https://doi.org/10.1021/j150614a010openalex-snapshot
Ab initio calculations of vibrational properties of some linear triatomic molecules. 1. Intensities
inferredcites →https://doi.org/10.1021/j150615a015openalex-snapshot
Interpretation of infrared intensities of acetylene, propyne, and 2-butyne. A common set of electrooptical parameters
inferredcites →https://doi.org/10.1021/j150647a053openalex-snapshot
Physical meaning of electrooptical parameters derived from infrared intensities
inferredcites →https://doi.org/10.1021/j150655a043openalex-snapshot
Dipole moment derivatives, polar tensors, and effective charges of silicon tetrafluoride
inferredcites →https://doi.org/10.1021/j150658a048openalex-snapshot
Infrared intensities of acetonitrile
inferredcites →https://doi.org/10.1021/ja00055a034openalex-snapshot
Origin of the stability of carbon tetrafluoride: negative hyperconjugation reexamined
inferredcites →https://doi.org/10.1021/ja00119a031openalex-snapshot
Electronegativity Models for the Infrared Vibrational Intensities of the Halomethanes
inferredcites →https://doi.org/10.1021/ja00200a006openalex-snapshot
Chemical deformation densities. 1. Principles and formulation of quantitative determination
inferredcites →https://doi.org/10.1021/ja00204a001openalex-snapshot
A new population analysis based on atomic polar tensors
inferredcites →https://doi.org/10.1021/ja00392a015openalex-snapshot
Charge distribution and bonding in the series (CF3)2On (n = 0-3) and in CF3SCF3 deduced from gas-phase x-ray photoelectron spectroscopy. Evidence for double bonding in saturated compounds
inferredcites →https://doi.org/10.1021/ja00427a020openalex-snapshot
.pi.-Donor relaxation in the oxygen 1s ionization of carbonyl compounds
inferredcites →https://doi.org/10.1021/ja00717a008openalex-snapshot
X-ray photoelectron spectroscopy of halomethanes
inferredcites →https://doi.org/10.1021/ja00725a011openalex-snapshot
Properties of atoms in molecules. I. Proposed definition of the charge on an atom in a molecule
inferredcites →https://doi.org/10.1021/ja00774a012openalex-snapshot
Sign of the dipole moment and other properties of methylsilane
inferredcites →https://doi.org/10.1021/ja00778a013openalex-snapshot
Molecular spectroscopy by ESCA. Bonding and valence electron distribution in molecules. Experimental binding energies and charge distributions in tetracyanoethylene, tetracyanoethylene oxide, tetracyanocycylpropane, cyclopropane, ethylene oxide, and related molecules
inferredcites →https://doi.org/10.1021/ja00798a002openalex-snapshot
Estimation of atomic charges by an electronegativity equalization procedure calibrated with core binding energies
inferredcites →https://doi.org/10.1039/dc9725400013openalex-snapshot
Correlation of core binding energies by a potential model based on “half-ionized” cores and a new method for calculating atomic charges
inferredcites →https://doi.org/10.1063/1.1673140openalex-snapshot
X-Ray Photoelectron Spectroscopy of Simple Hydrocarbons
inferredcites →https://doi.org/10.1063/1.1673472openalex-snapshot
Comparison of Core-Level Binding Energy Shifts in Molecules with Predictions Based on Koopmans' Theorem
inferredcites →https://doi.org/10.1063/1.1677480openalex-snapshot
Molecular Zeeman Effect, Magnetic Properties, and Electric Quadrupole Moments in ClF, BrF, ClCN, BrCN, and ICN
inferredcites →https://doi.org/10.1063/1.1677887openalex-snapshot
Infrared Intensity Sum Rule and Effective Charges
inferredcites →https://doi.org/10.1063/1.1681972openalex-snapshot
Dipole moment derivatives and infrared intensities. I. Polar tensors
inferredcites →https://doi.org/10.1063/1.1700508openalex-snapshot
The Measurement of Bond Moments and Derivatives in HCN and DCN from Infrared Intensities
inferredcites →https://doi.org/10.1063/1.1700660openalex-snapshot
Vibrational Intensities. II. The Use of Isotopes
inferredcites →https://doi.org/10.1063/1.1732476openalex-snapshot
Criteria for the Construction of Good Self-Consistent-Field Molecular Orbital Wave Functions, and the Significance of LCAO-MO Population Analysis
inferredcites →https://doi.org/10.1063/1.1740588openalex-snapshot
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
inferredcites →https://doi.org/10.1063/1.432564openalex-snapshot
Dipole moment derivatives and infrared intensities. II. Polar tensors in methyl halide molecules
inferredcites →https://doi.org/10.1063/1.432566openalex-snapshot
The theoretical calculation of polar tensors and dipole moment derivatives: BF3 and Bcl3
inferredcites →https://doi.org/10.1063/1.432576openalex-snapshot
Mean dipole moment derivatives and anisotropies of X2CY molecules
inferredcites →https://doi.org/10.1063/1.435721openalex-snapshot
G-intensity sum rule applications: XY3 molecules
inferredcites →https://doi.org/10.1063/1.435823openalex-snapshot
Mean dipole moment derivatives, atomic anisotropies, and effective charges of diatomic hydrides
inferredcites →https://doi.org/10.1063/1.436779openalex-snapshot
Absolute infrared intensities of cyclopropane-d and cyclopropane-d6: Dipole moment derivatives and polar tensors
inferredcites →https://doi.org/10.1063/1.439113openalex-snapshot
The absolute infrared intensities of propyne-d and propyne-d3
inferredcites →https://doi.org/10.1063/1.440079openalex-snapshot
Integrated infrared intensities and atomic polar tensors in fluoroform
inferredcites →https://doi.org/10.1063/1.443053openalex-snapshot
G-sum rule separation of overlapping vibrational bands
inferredcites →https://doi.org/10.1063/1.443993openalex-snapshot
Infrared gas phase intensity measurements, polar tensors, and effective charges of vinylidene fluoride and its deuterated modifications
inferredcites →https://doi.org/10.1063/1.445557openalex-snapshot
Infrared gas phase intensity measurements. Polar tensors and effective charges of cis-dichloroethylene-d and d2
inferredcites →https://doi.org/10.1063/1.448932openalex-snapshot
Intramolecular electrical and dynamical interactions in formaldehyde: A discussion based on infrared intensity data
inferredcites →https://doi.org/10.1063/1.448973openalex-snapshot
Detailed course of the O+HO2 reaction
inferredcites →https://doi.org/10.1063/1.451772openalex-snapshot
Similarity transference of molecular parameters. I. The atomic polar tensors of cyanoacetylene
inferredcites →https://doi.org/10.1063/1.453142openalex-snapshot
The nature of the bonding of CN to metals and organic molecules
inferredcites →https://doi.org/10.1063/1.453172openalex-snapshot
Dynamics of Cs2 excited by a synchronously pumped mode-locked dye laser, and the effects of magnetic field
inferredcites →https://doi.org/10.1063/1.455084openalex-snapshot
An electronegativity model for vibrational intensities of substituted methanes
inferredcites →https://doi.org/10.1063/1.455785openalex-snapshot
Bond ionicity of the halogen–silver interaction
inferredcites →https://doi.org/10.1063/1.457713openalex-snapshot
Nonspherical atomic ground-state densities and chemical deformation densities from x-ray scattering
inferredcites →https://doi.org/10.1071/ph850273openalex-snapshot
Atomic Charges and Electron Density Partitioning
inferredcites →https://doi.org/10.1088/0031-8949/12/4/008openalex-snapshot
Ethene and the Chloroethenes Studied by ESCA
inferredcites →https://doi.org/10.1088/0031-8949/9/3/001openalex-snapshot
Binding Energies and Chemical Shifts in ESCA
inferredcites →https://doi.org/10.1093/oso/9780198551683.001.0001openalex-snapshot
Atoms in Molecules
inferredcites →https://doi.org/10.1097/00006324-194805000-00008openalex-snapshot
UNIVERSITY OF CALIFORNIA
inferredcites →https://doi.org/10.1098/rspa.1962.0229openalex-snapshot
The electronic properties of tetrahedral intermetallic compounds I. Charge distribution
inferredcites →https://doi.org/10.1103/physrev.139.a619openalex-snapshot
Self-Consistent-Field Wave Functions for Hole States of Some Ne-Like and Ar-Like Ions
inferredcites →https://doi.org/10.1103/physrevb.42.10852openalex-snapshot
Theoretical analysis of the bonding of oxygen to Cu(100)
inferredcites →https://doi.org/10.1103/physrevlett.62.1469openalex-snapshot
General and unique partitioning of molecular electronic properties into atomic contributions
inferredcites →https://doi.org/10.1107/s0108768192009510openalex-snapshot
Estimation of ionicity coefficients in Li2BeF4 crystals by X-ray diffraction
inferredcites →https://doi.org/10.1107/s0108768193002812openalex-snapshot
X–N study of the electron density in (ND4)2Cu(SO4)2.6D2O at 9 K: flexible radial functions are vital
inferredcites →https://doi.org/10.1107/s0108768193006615openalex-snapshot
X-ray study of the electron density in magnesite MgCO3
inferredcites →https://doi.org/10.1107/s0567739478001886openalex-snapshot
Testing aspherical atom refinements on small-molecule data sets
inferredcites →https://doi.org/10.1107/s0567739479000127openalex-snapshot
Net atomic charges and molecular dipole moments from spherical-atom X-ray refinements, and the relation between atomic charge and shape
inferredcites →https://doi.org/10.1515/zna-1993-1-237openalex-snapshot
Electron Density Distributions and Atomic Charges
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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The First Hohenberg–Kohn Theorem Prevents Atomic Charges from Being Gathered from Vibrational Data
inferred← citeshttps://doi.org/10.1002/0470027320.s4205openalex-snapshot
Vibrational Intensities: Interpretation and Use for Diagnostic Purposes
inferred← citeshttps://doi.org/10.1007/s00214-008-0461-4openalex-snapshot
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FTIR and dispersive gas phase fundamental infrared intensities of the fluorochloromethanes: Comparison with QCISD/cc-pVTZ results
inferred← citeshttps://doi.org/10.1016/j.saa.2022.120891openalex-snapshot
Unavoidable failure of point charge descriptions of electronic density changes for out-of-plane distortions
inferred← citeshttps://doi.org/10.1016/s0022-2860(00)00522-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0166-1280(00)00775-2openalex-snapshot
Factorial design analysis of the effects of wave function modifications on infrared intensity parameters
inferred← citeshttps://doi.org/10.1016/s0166-1280(00)00783-1openalex-snapshot
An electronegativity model for the fundamental infrared intensities of the halomethanes
inferred← citeshttps://doi.org/10.1016/s0166-1280(98)00549-1openalex-snapshot
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The infrared intensities and polar tensors of the fluorochloromethanes
inferred← citeshttps://doi.org/10.1016/s1386-1425(00)00474-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1386-1425(02)00111-7openalex-snapshot
The infrared fundamental intensities and polar tensor of CH3NC
inferred← citeshttps://doi.org/10.1016/s1386-1425(97)00142-xopenalex-snapshot
Infrared vibrational intensities and polar tensors of the carbonyl and thiocarbonyl halides
inferred← citeshttps://doi.org/10.1016/s1386-1425(99)00019-0openalex-snapshot
CCl4: mean dipole moment derivatives and core electron binding energies
inferred← citeshttps://doi.org/10.1016/s1386-1425(99)00230-9openalex-snapshot
The infrared fundamental intensities and polar tensor of CF4
inferred← citeshttps://doi.org/10.1021/a19800139openalex-snapshot
Surface Analysis: X-ray Photoelectron Spectroscopy and Auger Electron Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00165openalex-snapshot
Are “GAPT Charges” Really Just Charges?
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Characteristic Substituent Effect Model for the Infrared Intensities of the X2CY (X = H, F, Cl, Br; Y = O, S) Molecules
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Infrared Intensification and Hydrogen Bond Stabilization: Beyond Point Charges
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An Efficient Computational Approach for the Evaluation of Substituent Constants
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QTAIM Charge−Charge Flux−Dipole Flux Models for the Infrared Fundamental Intensities of the Fluorochloromethanes
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Extending Classical Molecular Theory with Polarization
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QTAIM Charge–Charge Flux–Dipole Flux Interpretation of Electronegativity and Potential Models of the Fluorochloromethane Mean Dipole Moment Derivatives
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A Simple Potential Model Criterion for the Quality of Atomic Charges
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Dynamic atomic contributions to infrared intensities of fundamental bands
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Kinetics of electron-induced decomposition of CF2Cl2 coadsorbed with water (ice): A comparison with CCl4
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Accurate density functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. IV. Application to isomers of C3H6O, C3H3NO, and C6H6
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Alkoxylation in achiral calamitic liquid crystals
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Sulphur as a Structural Element in Calamitic Liquid Crystals: Terminal, Linking and Lateral Substitutions
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Are GAPT Charges Really Charges?
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