Journal ArticleDOI
Charge distributions and chemical effects: Part XV. SCF—Xα—SW studies of alkanes
A.E. Foti,V.H. Smith,S. Fliszar +2 more
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In this article, a modified overlapping sphere model was used for the electronic structure of methane, ethane, propane, isobutane and neopentane, which represented the only set of theoretically determined charges which can be related directly to experiment.About:
This article is published in Journal of Molecular Structure.The article was published on 1980-11-01. It has received 145 citations till now. The article focuses on the topics: Neopentane.read more
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Relationships between dissociation energies and electrostatic potentials of CNO2 bonds: applications to impact sensitivities
Peter Politzer,Jane S. Murray +1 more
TL;DR: In this paper, it was shown that C-NO2 dissociation energies are related to the computed electrostatic potential maxima on the molecular surfaces above these bond regions, which presumably explains the well-established involvement of the electric potential in impact sensitivity correlations; a second factor in the latter is the internal charge separation in the molecule.
Journal ArticleDOI
Derivation of net atomic charges from molecular electrostatic potentials
TL;DR: In this paper, the dependence of net atomic charges, as derived from least squares fitting to electrostatic potentials, on molecular orientation and potential site location is critically examined, and a unique rotationally invariant algorithm, in which the charges may be constrained to reproduce the molecular dipole moment, is presented and the results for several basis sets compared to previous work.
Journal ArticleDOI
Natural Bond Orbital (NBO) Population Analysis of 1-Azanapthalene-8-ol
TL;DR: In this paper, the molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian program.
Journal ArticleDOI
Induced dipole moment and atomic charges based on average electrostatic potentials in aqueous solution
TL;DR: In this article, a Monte Carlo AM1/TIP3P simulation method was proposed to evaluate the average molecular electrostatic potentials (MEPs) in aqueous solution.
Journal Article
Intrinsic Framework Electronegativity : a Novel Concept in Solid State Chemistry
TL;DR: In this paper, the Madelung potential was used to calculate the effective electronegativity χα of an atom α in a molecule or crystal, i.e., the charge-dependent "effective" electric conductivity of the atom.
References
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Journal ArticleDOI
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
TL;DR: In this paper, an analysis in quantitative form is given in terms of breakdowns of the electronic population into partial and total ''gross atomic populations'' and ''overlap populations'' for molecules.
Journal ArticleDOI
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies
TL;DR: In this paper, a general approximate formula for covalent resonance energies is obtained in terms of partial overlap populations and Ī's, including one or two empirical coefficients, which indicates that forced hybridization due to inner shells should make important negative contributions to bond energies.
Book ChapterDOI
Statistical Exchange-Correlation in the Self-Consistent Field
John C. Slater,John C. Slater +1 more
TL;DR: The main point of the method of Gaspar, Kohn, and Sham is that they derived the approximate exchange correction from an approximate Hamiltonian for the system by varying the spin-orbitals to minimize the average value of this Hamiltonians for the ground state as discussed by the authors.
Journal ArticleDOI
Optimization of the Statistical Exchange Parameter α for the Free Atoms H through Nb
TL;DR: In this article, two criteria for determining the exchange parameter $\ensuremath{\alpha}$ which occurs in the local-statistical-exchange approximation, an approximation widely used in energy-band and molecular calculations, are examined.
Journal ArticleDOI
Electronic Population Analysis on LCAO‐MO Molecular Wave Functions. IV. Bonding and Antibonding in LCAO and Valence‐Bond Theories
TL;DR: In this article, it was shown that there is a practically one-to-one correspondence between the occurrence of positive (bonding) and negative (antibonding) overlap populations in LCAO theory and, on the other hand, of bonded attractions and nonbonded repulsions in VB theory.