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Elementary gas-phase reactions of the bimolecular type A + B -> Products are characterized by the second order kinetic law -d[A]/dt=k[A][B], where [A] and [B] are the concentrations of A and B species, t is time and k is the rate constant, usually estimated by means of Eyring equation. Here, we show that its standard derivation, as such, is not consistent with the second order law. This contradiction is however removed by introducing a correlation between what we call potentially reactive pairs. A new derivation of Eyring equation is finally proposed on the basis of the previous findings.
In this work we introduce a new semi-implicit second order correction scheme to the kinetic Kohn-Sham lattice model. The new approach is validated by performing realistic exchange-correlation energy calculations of atoms and dimers of the first two r
We derive the equations of second order dissipative fluid dynamics from the relativistic Boltzmann equation following the method of W. Israel and J. M. Stewart. We present a frame independent calculation of all first- and second-order terms and their
While not generally a conservation law, any symmetry of the equations of motion implies a useful reduction of any second-order equationto a first-order equation between invariants, whose solutions (first integrals) can then be integrated by quadratur
We present a matrix-product state (MPS)-based quadratically convergent density-matrix renormalization group self-consistent-field (DMRG-SCF) approach. Following a proposal by Werner and Knowles (JCP 82, 5053, (1985)), our DMRG-SCF algorithm is based
There have been recent theoretic results that provide sufficient conditions for the existence of a species displaying absolute concentration robustness (ACR) in a power law kinetic (PLK) system. One such result involves the detection of ACR among net