Results 211 to 220 of about 2,071,992 (274)
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Molecular Engineering of Emissive Molecular Qubits Based on Spin-Correlated Radical Pairs.
Journal of the American Chemical SocietySpin chemistry of photogenerated spin-correlated radical pairs (SCRPs) offers a practical approach to control chemical reactions and molecular emissions by using weak magnetic fields. This capability to harness magnetic field effects (MFEs) paves the way
Neo Lin +8 more
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Spin chemistry of organometallic compounds
Journal of Organometallic Chemistry, 2001Abstract It has been shown, on the basis of the analysis of CIDNP effects, that allene and (Me 3 Si) 2 NH — major products of the photoinduced reaction of Et 3 SnCH 2 CHCH 2 and (Me 3 Si) 2 NBr — result from a radical pair comprised of CH 2 CHBrCH 2 SnEt 3 and N(SiMe 3 ) 2 free radicals.
Marc B. Taraban +6 more
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1979
In the treatment given so far we have started with the spin functions and outlined the different methods for their construction. In the second step we have built up the total electronic wave function out of spatial functions and spin eigenfunctions in such a way that it satisfies the antisymmetry principle.
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In the treatment given so far we have started with the spin functions and outlined the different methods for their construction. In the second step we have built up the total electronic wave function out of spatial functions and spin eigenfunctions in such a way that it satisfies the antisymmetry principle.
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Spin Interactions in Cluster Chemistry
2010Abstract The accurate description of spin-spin interactions in transition-metal cluster chemistry is a mandatory step to understanding and modelling the properties and reactivities of such systems. It cannot be achieved without a profound knowledge of the basic theory.
Maren Podewitz, Markus Reiher
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Spin-spin and spin-orbit interactions in nanographene fragments: A quantum chemistry approach
The Journal of Chemical Physics, 2012The relativistic behavior of graphene structures, starting from the fundamental building blocks – the poly-aromatic hydrocarbons (PAHs) along with other PAH nanographenes – is studied to quantify any associated intrinsic magnetism in the triplet (T) state and subsequently in the ground singlet (S) state with account of possible S-T mixture induced by ...
S, Perumal, B, Minaev, H, Ågren
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Geminal model chemistry III: Partial spin restriction
The Journal of Chemical Physics, 2007The authors define an ab initio electronic structure model that uses partial spin restriction. It is an intermediate case between the so-called spin-restricted and spin-unrestricted formulations, which are popular in electronic structure methodology. Partial spin restriction arises naturally when the wave function is represented as an antisymmetrized ...
Vitaly A, Rassolov, Feng, Xu
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Spin‐free quantum chemistry. XV Spin‐only neutron diffraction
International Journal of Quantum Chemistry, 1975AbstractThe cross section for elastic neutron diffraction is analyzed for the spin‐only case, in which the orbital contributions to the magnetic moment density are negligible. For systems specified by spin‐free Hamiltonians, we show that the magnetic moment density is calculated from the unpaired electron density, a spin‐free quantity, which is ...
F. A. Matsen +2 more
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Spin‐Dependent operators in the spin‐free quantum chemistry
International Journal of Quantum Chemistry, 1978AbstractThe two‐particle spatial density matrix components introduced by McWeeny are expressed in terms of the Fock coordinate wave function, which is constructed from an arbitrary function of N spatial coordinates. The integral relations for these components are verified.
M. M. Mestechkin, G. T. Klimko
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1964
A picture of reality drawn with a few sharp lines cannot be expected to be adequate to the variety of all its shades. Yet even so the drafsman must have courage lo draw the lines firm. H.
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A picture of reality drawn with a few sharp lines cannot be expected to be adequate to the variety of all its shades. Yet even so the drafsman must have courage lo draw the lines firm. H.
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Spin trapping chemistry of acyl radicals
Magnetic Resonance in Chemistry, 1995AbstractThe EPR spectra of a variety of different acyl radical adducts of PBN (C‐phenyl N‐tert‐butyl nitrone) and MNP (2‐methyl‐2‐nitrosopropane) were measured and their hyperfine splitting constants determined. Included are benzoyl, acetyl and other alkylacyl, alkoxyacyl, aminoacyl and alkylaminoacyl adducts.
Edward G. Janzen +2 more
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