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Structure of liquid GeO2 from a computer simulation model
(2004)
The structural properties of liquid GeO2 were investigated using molecular dynamics simulation. A comparison of the obtained pair correlation functions, coordination number, angular distribution, and both the neutron and ...
Simplified calculations for radiation reaction forces
(1974)
The Lorentz-Dirac equation of motion for the electron is derived by a new method which makes tedious power series expansions unnecessary. Copyright © 1975 American Institute of Physics.
Numerical analysis of Dicke’s model for one atom
(1982)
Using the Green function technique, the authors calculate the transition probability amplitude for one atom interacting with a one-mode electromagnetic field, without assuming the rotating-wave approximation (RWA). The ...
Elastic instability of grain boundaries and the physical origin of superplasticity
(American Inst of Physics, 2000)
The dependence of the superplastic flow on the efficiency of grain boundaries for capturing and releasing vacancies is demonstrated. It is emphasized that this flow is dependent mostly on the sensitivity of this ability ...
Ion solvation energies from density functional theory
(1991)
Electrostatic solvation energies of singly charged monoatomic ions may be predicted from the knowledge of an electrostatic potential buildup from a physically meaningful ionic radius. Since the asymptotic behavior of the ...
Spontaneous motion of localized structures induced by parity symmetry breaking transition
(American Institute of Physics Inc., 2018)
We consider a paradigmatic nonvariational scalar Swift-Hohenberg equation that describes short wavenumber or large wavelength pattern forming systems. This work unveils evidence of the transition from stable stationary to ...
Comparison of several expansions in the calculation of static electric dipole π polarizability of conjugated molecules by pertubation theory. The ground and the first excited singlet states
(1972)
Ground and excited singlet state dipole electric π polarizabilities of a set of conjugated molecules are calculated. Second order perturbation theory is used in the Epstein–Nesbet and Möller–Plesset versions. Hückel and ...
On the SCF theory of continuum solvent effects representation: Introduction of local dielectric effects
(Wiley, 1985)
The introduction of local dielectric effects within the SCF theory of continuum solvent effects representation is examined at a semiempirical level. The formalism is developed in the frame of the reaction field theory ...
Introduction of external field effects in the frontier molecular orbital theory of chemical reactivity
(1992)
External field effects are introduced in both charge and orbital control terms of Klopman–Salem formalism for the study of chemical reactivity in condensed phase. An analytical expression is derived for the change of the ...
A correlation‐energy functional from a correlation‐factor model
(1994)
In this work, a way to approximate the correlation energy functional starting from a model correlation factor is shown. The problem is addressed by using formally exact properties of the second‐order density matrix and ...