Journal ArticleDOI
The dipole moment of the C—H bond
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This article is published in Transactions of The Faraday Society.The article was published on 1942-01-01. It has received 144 citations till now. The article focuses on the topics: Bond dipole moment & Transition dipole moment.read more
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The immersion potential of high surface electrodes
H. Tobias,A. Soffer +1 more
TL;DR: In this article, it was shown that the value of the IP reflects the state of oxidation of the electrode surface prior to wetting with the solution, and that the dielectric constant of the solvent layer close to the surface was estimated by comparing the change of experimental values of the immersion potential with the calculated change in surface polarization obtained after a surface chemical treatment (hydrogen chemisorption).
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Semiempirical scf–lcao–mo treatment of thiophene, furan, and pyrrole
TL;DR: In this paper, the semi-empirical SCF-LCAO-MO method of Pariser-Parr-Pople was used in the study of the π-electronic structures of thiophene, furan, and pyrrole.
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Dyson-orbital concepts for description of electrons in molecules.
TL;DR: Numerical comparisons of the amplitudes and probability factors of Dyson orbitals calculated with several self-energy approximations reveal the effects of electron correlation on these uniquely defined, one-electron wavefunctions.
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Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments.
TL;DR: Results indicate that local dipolar polarization of the lone pairs and chemical reactivity are closely related whereas the charge transfer contribution is the key factor driving the local bond dipole.
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Localized Bonds in SCF Wavefunctions for Polyatomic Molecules. I. Diborane
TL;DR: Molecular SCF orbitals of B2H6 have been computed from optimized minimum basis sets which employ isotropic or anisotropic atomic 2p orbitals as mentioned in this paper, these SCF wavefunctions have been transformed to localized MO's which maximize the self-energy.