Journal ArticleDOI
Natural hybrid orbitals
J. P. Foster,Frank Weinhold +1 more
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TLDR
In this paper, a method for extracting a unique set of atomic hybrids and bond orbitals for a given molecule, thereby constructing its Lewis structure in an a priori manner, is described.Abstract:
From the information contained in the (exact or approximate) first-order density matrix, we describe a method for extracting a unique set of atomic hybrids and bond orbitals for a given molecule, thereby constructing its “Lewis structure” in an a priori manner. These natural hybrids are optimal in a certain sense, are efficiently computed, and seem to agree well with chemical intuition (as summarized, for example, in Bent’s Rule) and with hybrids obtained by other procedures. Using simple INDO-SCF-MO wave functions, we give applications of the natural hybrid orbital analysis to molecules exhibiting a variety of bonding features, including lone pairs, multiple bonds, strained rings, and “bent bonds”, multiple resonance structures, hydrogen bonds, and three-center bonds. Three examples are described in greater detail: (i) “orbital following” during ammonia umbrella inversion, (ii) the dimerization of water molecules, and (iii) the hydrogen-bridged bonds of diborane.read more
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Journal ArticleDOI
Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
TL;DR: The emphasis of this review is on the origin of the electrocatalytic activity of nanostructured catalysts toward a series of key clean energy conversion reactions by correlating the apparent electrode performance with their intrinsic electrochemical properties.
Journal ArticleDOI
Natural bond orbital analysis of near‐Hartree–Fock water dimer
Alan E. Reed,Frank Weinhold +1 more
TL;DR: In this paper, the authors carried out a natural bond orbital analysis of hydrogen bonding in the water dimer for the near Hartree-Fock wave function of Popkie, Kistenmacher, and Clementi, extending previous studies based on smaller basis sets and less realistic geometry.
Natural bond orbital analysis of nearHartree-Fock water dimer
Alan E. Reed,Frank Weinhold +1 more
TL;DR: In this article, the authors carried out a natural bond orbital analysis of hydrogen bonding in the water dimer for the near Hartree-Fock wave function of Popkie, Kistenmacher, and Clementi, extending previous studies based on smaller basis sets and less realistic geometry.
Journal ArticleDOI
Natural localized molecular orbitals
Alan E. Reed,Frank Weinhold +1 more
TL;DR: The method of natural localized molecular orbitals (NLMOs) as discussed by the authors is an extension of the previously developed natural atomic orbital (NAO) and natural bond orbital (NBO) methods, and uses only the information contained in the one particle density matrix.
Journal ArticleDOI
Analysis of the geometry of the hydroxymethyl radical by the “different hybrids for different spins” natural bond orbital procedure
John E. Carpenter,Frank Weinhold +1 more
TL;DR: In this paper, the electronic structure of the radical CH 2 OH was analyzed via the "different hybrids for different spins" natural bond orbital (DHDS NBO) procedure, which finds separate Lewis structures for each of the spin systems.