The self-consistent Thomas-Fermi atom satisfying Poisson's equation in D dimensions has a functional derivative of the kinetic energy T with respect to the ground-state density n(r) proportional to n(2/D). But the Poisson equation relates n(1-2/D) to ''reduced'' density derivatives n(-...
We have investigated the functional derivative of the nonadditive kinetic-energy bifunctional, which appears in the embedding potential that is used in the frozen-density embedding formalism, in the limit that the separation of the subsystems is large. We have derived an exact expression for this ...
These functions are interpreted as local chemical potentials and related mainly to kinetic energy functional derivatives. They are able to reveal the shell structure of atoms, and the resulting radial extrema are compared with the ones obtained from the radial density, the average electrostatic ...
Perspectives of Blood Substitutes E. Tsuchida, in Blood Substitutes, Present and Future Perspectives, 1998 Totally synthetic heme oxygen carriers In 1983, a new totally synthetic oxygen carrier that was the first in the world to use synthetic heme was developed by our group (Fig. 2). Heme is...
The integral of an arbitrary function of the wave vector, over a surface of constant energy, is considered, and its derivative with respect to energy is calculated, without any simplifying assumptions. The result is applied to the diffusion thermoelectric power of a metal. (Author) 关键词: BAND...
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Euler–Lagrange Equation of Simple Mass-Spring System Copy Code Copy Command Find the Euler–Lagrange equation of a mass m that is connected to a spring with spring constant k. Define the kinetic energy T, potential energy V, and Lagrangian L of the system. The Lagrangian is the difference ...
A method based on the use of the two temperatures of the inflection determined on a single derivative differential thermal analysis (DDTA) curve and of the temperature of the extremum determined on the differential thermal analysis (DTA) curve is proposed for computing the activation energy and the...
The relative stabilities of the two boat conformations depend very much on the nature of the substituents and some substantial energy barriers to inversion have been determined. For example, ΔG* for the 3H-azepine (20) is found to be 57.3 kJ mol−1 〈71JOC978〉. Sign in to download ...
Considering the energy of the M X bonds for various MX4compounds,10the bond strengths for Ti, Zr, and Hf decrease in the sequence M O > M Cl > M N > M C. The M C bond strength in TiIVand ZrIVcompounds are comparable with that of other metal-carbon bonds,11whereas the rather ...