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Cryptic post-transition state bifurcations that reduce the efficiency of lactone-forming Rh-carbenoid C-H insertions.
Byproducts of chemical reactions are generally thought to result from the competition between two reaction pathways, each with its own rate-determining transition state structure. We show here, however, that pathways with a single transition state structure followed by a post-transition state bifurcation may also be a source of undesired products, especially those whose appearance is unexpected. The viability of this scenario for intramolecular C-H insertion reactions affording β-lactones via Rh-carbenoid intermediates is assessed through quantum chemical calculations on potential energy surfaces and quasi-classical molecular dynamics simulations. It appears that, in these cases, the rhodium catalyst is to blame for the accessibility of a second, unintended, pathway following the transition state structure for β-lactone formation that leads to fragmentation to a ketene and carbonyl compound. If an unexpected product is formed via a post-transition state bifurcation, conventional strategies for suppressing its formation are unlikely to succeed. Guidelines for recognizing the presence of a post-transition state bifurcation are described here, along with hints at means for controlling product distributions
Gamow-Teller GT+ distributions in nuclei with mass A=90-97
We investigate the Gamow-Teller strength distributions in the
electron-capture direction in nuclei having mass A=90-97, assuming a 88Sr core
and using a realistic interaction that reasonably reproduces nuclear
spectroscopy for a wide range of nuclei in the region as well as experimental
data on Gamow-Teller strength distributions. We discuss the systematics of the
distributions and their centroids. We also predict the strength distributions
for several nuclei involving stable isotopes that should be experimentally
accessible for one-particle exchange reactions in the near future.Comment: 9 pages, 10 figures (from 17 eps files), to be submitted to
Phys.Rev.C; corrected typos, minor language change
Hydrostatic pressure transducers of carbon and ytterbium Final report
Hydrostatic pressure coefficients of electrical resistivity for carbon and ytterbium pressure transducer
Renormalization of Drift and Diffusivity in Random Gradient Flows
We investigate the relationship between the effective diffusivity and
effective drift of a particle moving in a random medium. The velocity of the
particle combines a white noise diffusion process with a local drift term that
depends linearly on the gradient of a gaussian random field with homogeneous
statistics. The theoretical analysis is confirmed by numerical simulation. For
the purely isotropic case the simulation, which measures the effective drift
directly in a constant gradient background field, confirms the result
previously obtained theoretically, that the effective diffusivity and effective
drift are renormalized by the same factor from their local values. For this
isotropic case we provide an intuitive explanation, based on a {\it spatial}
average of local drift, for the renormalization of the effective drift
parameter relative to its local value. We also investigate situations in which
the isotropy is broken by the tensorial relationship of the local drift to the
gradient of the random field. We find that the numerical simulation confirms a
relatively simple renormalization group calculation for the effective
diffusivity and drift tensors.Comment: Latex 16 pages, 5 figures ep
Development of GaAs and GaAs/1-x/P/x/ thin-film bipolar transistors Final report
Development of GaAs and GaAs/1-xPx thin film bipolar transistor
Some observations on the renormalization of membrane rigidity by long-range interactions
We consider the renormalization of the bending and Gaussian rigidity of model
membranes induced by long-range interactions between the components making up
the membrane. In particular we analyze the effect of a finite membrane
thickness on the renormalization of the bending and Gaussian rigidity by
long-range interactions. Particular attention is paid to the case where the
interactions are of a van der Waals type.Comment: 11 pages RexTex, no figure
Solution of large scale nuclear structure problems by wave function factorization
Low-lying shell model states may be approximated accurately by a sum over
products of proton and neutron states. The optimal factors are determined by a
variational principle and result from the solution of rather low-dimensional
eigenvalue problems. Application of this method to sd-shell nuclei, pf-shell
nuclei, and to no-core shell model problems shows that very accurate
approximations to the exact solutions may be obtained. Their energies, quantum
numbers and overlaps with exact eigenstates converge exponentially fast as the
number of retained factors is increased.Comment: 12 pages, 12 figures (from 15 eps files) include
Development of GaAs and GaAs sub /1-x/ P sub x thin-film bipolar transistors Final report
Fabrication and electrical properties of GaAs type thin film bipolar transistor
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