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Molecular orbital theory of the electronic structure of organic compounds. V. Molecular theory of bond separation
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This article is published in Journal of the American Chemical Society.The article was published on 1970-08-01. It has received 792 citations till now. The article focuses on the topics: Non-bonding orbital & Molecular orbital diagram.read more
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Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
TL;DR: In this article, two extended basis sets (termed 5-31G and 6 -31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.
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The influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan,John A. Pople +1 more
TL;DR: In this paper, a split-valence extended gaussian basis set was used to obtain the LCAO-MO-SCF energies of closed shell species with two non-hydrogen atoms.
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Self-consistent perturbation theory of diamagnetism
TL;DR: In this paper, an ab initio gauge-invariant molecular orbital theory is developed for nuclear magnetic shielding, which is written as linear combinations of gauge invariant atomic orbitals, the wavefunctions in the presence of a uniform external magnetic field being determined by self-consistent field perturbation theory.
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The isomers of silacyclopropane
TL;DR: Geometries, relative energies, and electron density distributions in silacyclopropane and five of its isomers were investigated using ab initio methods in this article, where VinyIsilane was found to be the most stable isomer, and methyl substitution was preferred at the silicon end of both silaethylene and methyl silylene.