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Articles 31 - 60 of 127
Full-Text Articles in Physical Sciences and Mathematics
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Theoretical Studies Of The Metallacyclopropenes C-[Mx2c2h2] (M = C, Sl, Ge, Sn; X = H, F), Jerry A. Boatz, Mark S. Gordon, Lawrence R. Sita
Theoretical Studies Of The Metallacyclopropenes C-[Mx2c2h2] (M = C, Sl, Ge, Sn; X = H, F), Jerry A. Boatz, Mark S. Gordon, Lawrence R. Sita
Mark S. Gordon
The geometries of the metallacyclopropenes c-[MX 2C2H2] (M = C, Si, Ge, Sn; X= H, F) are predicted by using the 3-21G(d) basis set and SCF wave functions. The nature of the ring bonding is investigated via analysis of the total electron density and is found to have little or no 11'-complex character. As a further probe of the electronic structure, bent bond lengths and intrinsic vibrational frequencies are computed. The classical barrier heights and the thermodynamics of the reaction MX 2 + HC==CH-- c-[MX 2C2H2] are predicted by using MP2/3-21G(d) energies.
Thermal Decomposition Processes For Sllanol, Mark S. Gordon, Lisa A. Pederson
Thermal Decomposition Processes For Sllanol, Mark S. Gordon, Lisa A. Pederson
Mark S. Gordon
Six alternative decomposition modes of silanol are examined with ab initio electronic structure theory. Geometries determined at the MP2/6-31 G( d,p) level of computation and single-point energetics obtained with MP4/MC-311 G{d,p) wave functions predict that the I, 1- and I ,2-eliminations of molecular hydrogen are both thermodynamically and kinetically competitive, with all other processes requiring at least 10 kcaljmol more energy to occur. At the highest level of theory, silanone is predicted to be 2.7 kcaljmollower in energy than hydroxysilylene.
Remarks On Tensor Operators, Daniel Flath
Transverse Electrodisintegration Of The Deuteron In The Threshold Region At High Q2,", R G. Arnold, D Benton, P E. Bosted, L Clogher, B Debebe, M B. Frodyma, R S. Hicks, A Hotta, Gerald Alvin Peterson
Transverse Electrodisintegration Of The Deuteron In The Threshold Region At High Q2,", R G. Arnold, D Benton, P E. Bosted, L Clogher, B Debebe, M B. Frodyma, R S. Hicks, A Hotta, Gerald Alvin Peterson
Gerald Alvin Peterson
Cross sections for 180° deuteron electrodisintegration have been measured near threshold for the Q2 range 1.21 to 2.77 (GeV/c)2. The data are compared to several nonrelativistic meson-nucleon and hybrid quark-hadron models. The data are in strong disagreement with the impulse approximation, indicating the importance of non-nucleonic degrees of freedom. None of the models are in good agreement with the data at all values of Q2. The ratio W1/W2 of inelastic structure functions has been extracted using previous forward angle data and is found to decrease strongly near threshold, also indicating the importance of interaction effects.
Measurements Of The Deuteron And Proton Magnetic Form Factors At Large Momentum Transfers, P E. Bosted, A T. Katramatou, R G. Arnold, D Benton, L Clogher, G De Chambrier, J Lambert, A Lung, G G. Petratos, A Rahbar, S E. Rock, Z M. Szalata, B Debebe, M Frodyma, R S. Hicks, A Hotta, Gerald Alvin Peterson, R A. Gearhart, J Alster, J Lichtenstadt, F Dietrich, K Van Bibber
Measurements Of The Deuteron And Proton Magnetic Form Factors At Large Momentum Transfers, P E. Bosted, A T. Katramatou, R G. Arnold, D Benton, L Clogher, G De Chambrier, J Lambert, A Lung, G G. Petratos, A Rahbar, S E. Rock, Z M. Szalata, B Debebe, M Frodyma, R S. Hicks, A Hotta, Gerald Alvin Peterson, R A. Gearhart, J Alster, J Lichtenstadt, F Dietrich, K Van Bibber
Gerald Alvin Peterson
Measurements of the deuteron elastic magnetic structure function B(Q') are reported at squared four-momentum transfer values 1.20~ Qi ~ 2.77 (GeV/c)'. Also reported are values for the proton magnetic form factor Gstr(Q2) at 11 Q values between 0.49 and 1.75 (GeV/c) . The data were obtained using an electron beam of 0.5 to 1.3 GeV. Electrons backscattered near 180' were detected in coincidence with deuterons or protons recoiling near 0 in a large solid-angle double-arm spectrometer system. The data for B(Q ) are found to decrease rapidly from Q =1.2 to 2 (GeV/c), and then rise to a secondary maximum …
On The Electrochemical Etching Of Tips For Scanning Tunneling Microscopy, Nancy Burnham, J. Ibe, P. Bey Jr., S. Brandow, R. Brizzolara, D. Dilella, K. Lee, C. K. Marrian, R. Colton
On The Electrochemical Etching Of Tips For Scanning Tunneling Microscopy, Nancy Burnham, J. Ibe, P. Bey Jr., S. Brandow, R. Brizzolara, D. Dilella, K. Lee, C. K. Marrian, R. Colton
Nancy A. Burnham
The sharpness of tips used in scanning tunneling microscopy(STM) is one factor which affects the resolution of the STM image. In this paper, we report on a direct‐current (dc) drop‐off electrochemicaletching procedure used to sharpen tips for STM. The shape of the tip is dependent on the meniscus which surrounds the wire at the air–electrolyte interface. The sharpness of the tip is related to the tensile strength of the wire and how quickly the electrochemical reaction can be stopped once the wire breaks. We have found that the cutoff time of the etch circuit has a significant effect on the …
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Total-Energy And Pressure Calculations For Random Substitutional Alloys, Duane D. Johnson, D. M. Nicholson, F. J. Pinski, B. L. Györffy, G. M. Stocks
Total-Energy And Pressure Calculations For Random Substitutional Alloys, Duane D. Johnson, D. M. Nicholson, F. J. Pinski, B. L. Györffy, G. M. Stocks
Duane D. Johnson
We present the details and the derivation of density-functional-based expressions for the total energy and pressure for random substitutional alloys (RSA) using the Korringa-Kohn-Rostoker Green’s-function approach in combination with the coherent-potential approximation (CPA) to treat the configurational averaging. This includes algebraic cancellation of various electronic core contributions to the total energy and pressure, as in ordered-solid muffin-tin-potential calculations. Thus, within the CPA, total-energy and pressure calculations for RSA have the same foundation and have been found to have the same accuracy as those obtained in similar calculations for ordered solids. Results of our calculations for the impurity formation energy, and …
Quantitative Determination Of Adsorption Using A Semi-Integral Method, Mark Anderson
Quantitative Determination Of Adsorption Using A Semi-Integral Method, Mark Anderson
Mark R. Anderson
No abstract is currently available.
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Predicted Enthalpies Of Formation For Methyl-Substituted Disilanes, Jerry A. Boatz, Mark S. Gordon
Predicted Enthalpies Of Formation For Methyl-Substituted Disilanes, Jerry A. Boatz, Mark S. Gordon
Mark S. Gordon
Entha1pies of formation of the entire series of methyl-substituted disilanes, Si2(CH3)kH6_k (k = 1-6), are predicted by using homodesmic reactions at the MP2/6-31G(d)/ /RHF /3-21G* level of theory. The calculated values are systematically higher than the values suggested by Walsh but are in excellent agreement with the kinetic data of O'Neal, Ring, and co-workers.
Calculated Oscillator Strengths Between Vibrational Levels Of The Rotational And Trans-Bending Modes In The Ground And Lowest Excited States Of Disilene, Shiro Koseki, Mark S. Gordon
Calculated Oscillator Strengths Between Vibrational Levels Of The Rotational And Trans-Bending Modes In The Ground And Lowest Excited States Of Disilene, Shiro Koseki, Mark S. Gordon
Mark S. Gordon
Starting from the D2h structures of disilene and ethylene, the potential energy surfaces of the ground and excited singlet ( π → π) states along the rotational coordinate (au) and the trans-bending coordinate (b28) and the transition moments between these two states are calculated by using the multiconfigurational self-consistent-field (MCSCF) method with the 3-21G(d) basis set. Based on these results, the vibrational wave functions of these two states are expanded in Fourier series, and the Franck-Condon factors and the oscillator strengths are calculated between the vibrational levels of these two states. Though the transition moments are not constants along these …
Atomistic Mechanisms And Dynamics Of Adhesion, Nanoindentation, And Fracture, Nancy Burnham, Uzi Landman, Wd Luedtke, Richard Colton
Atomistic Mechanisms And Dynamics Of Adhesion, Nanoindentation, And Fracture, Nancy Burnham, Uzi Landman, Wd Luedtke, Richard Colton
Nancy A. Burnham
Molecular dynamics simulations and atomic force microscopy are used to investigate the atomistic mechanisms of adhesion, contact formation, nanoindentation, separation, and fracture that occur when a nickel tip interacts with a gold surface. The theoretically predicted and experimentally measured hysteresis in the force versus tip-to-sample distance relationship, found upon approach and subsequent separation of the tip from the sample, is related to inelastic deformation of the sample surface characterized by adhesion of gold atoms to the nickel tip and formation of a connective neck of atoms. At small tipsample distances, mechanical instability causes the tip and surface to jump-to-contact, which …
Probing The Surface Forces Of Monolayer Films With An Atomic-Force Microscope, Nancy Burnham, Dawn Dominguez, Robert Mowery, Richard Colton
Probing The Surface Forces Of Monolayer Films With An Atomic-Force Microscope, Nancy Burnham, Dawn Dominguez, Robert Mowery, Richard Colton
Nancy A. Burnham
Using an atomic force microscope (AFM), we have studied the attractive and adhesive forces between a cantilever tip and sample surfaces as a function of sample surface energy. The measured forces systematically increased with surface energy. The AFM is very sensitive; changes in the surface forces (i.e., attraction and adhesion) of monolayer covered samples could be clearly discerned when only the surface group of the monolayer film was changed from -CH3 to -CF3.
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