where A, B are arbitrary real constants, and a is an arbitrary complex number. It is readily confirmed by direct computation that the constants A, B, and a give rise to an arbitrary, uniform hydrostatic stress-field in the image domain R*. The constant k, on the other hand, affects merely the scale of the image stress-distribution. We may therefore put A = B = a = Q, k = 1. This completes the p...

The goal of the present work is modeling the kinetics of a key reaction involved in the combustion of the biofuel 2-butanol. To accomplish this we extended multi-path variational transition state theory (MP-VTST) with the small curvature tunneling (SCT) approximation to include multistructural anharmonicity factors for molecules with chiral carbons. We use the resulting theory to predict the si...

Let Ω be an open convex domain of C. We study constants K such that Ω is K-spectral or complete K-spectral for each continuous linear Hilbert space operator with numerical range included in Ω. Several approaches are discussed.

The standard oxidation potential and the electron transfer (ET) rate constants of two silicon-based hybrid interfaces, Si(111)/organic-spacer/Ferrocene, are theoretically calculated and assessed. The dynamics of the electrochemical driven ET process is modeled in terms of the classical donor/acceptor scheme within the framework of "Marcus theory". The ET rate constants, k E T , are determined f...

This paper provides a discrete Poincaré inequality in n space dimensions on a simplex K with explicit constants. This inequality bounds the norm of the piecewise derivative of functions with integral mean zero on K and all integrals of jumps zero along all interior sides by its Lebesgue normbyC (n)diam(K ). The explicit constantC (n) depends only on the dimension n = 2,3 in case of an adaptive ...

The kinetics and mechanism of the reaction of 5-nitro-1H-benzo[d] imidazole to produce 6-nitro-1H-benzo[d] imidazole was studied by employing hybrid meta-density functional theory. MPWBlK/6-31+G** level calculations were carried out to obtain energies and optimize the geometries of all stationary points along the PES, and determine the harmonic vibrational frequencies. Two transition states (TS...

Molecular constants for the ground state of HO2 were recently published TABLE 2 by some of us (1) . These constants were based on measurements of the Revised Molecular Constants for the HO2 Ground State (MHz) frequencies of 17 transitions in the region 2.5 to 5.9 THz combined with Including Combination Differences from à A * r X̃ A 9 previously measured microwave and millimeter-wave measurements...