Magnetoresonant softening of solids

The main goal of this work was to detect the magnetosensitive spin-dependent reactions between structural defects and their influence on the plasticity of ionic crystals. It was found that coincidence of quantum energy of a microwave field with the Zeeman splitting energy of electronic spin sublevels of paramagnetic centres leads to an increase in the relaxation rate of assemblages of the defects excited by quenching and, as a result, to resonant weakening of crystals. It means that the electron and nuclear spin states of the defects are of importance in the formation of plasticity in crystals.     

QUANTITATIVE EVALUATION OF WATER USE BENEFITS–AN INTEGRATIVE MODELING APPROACH FOR THE GREAT BARRIER REEF REGION

ABSTRACT. . Policy impact assessment is an important task for economic research, especially in the context of water use, where both water quantity and quality issues are crucially linked to human decision making. The resulting impact on water use benefits has many dimensions, representing both market based values with an indication of prices and also non‐market values. This paper aims to develop a model to examine water use benefits within an integrated multi‐disciplinary focus. The integration of market and nonmarket values is implemented in a computable general equilibrium framework. Production functions for nonmarket values are formalized through multi‐criteria analysis. This paper explains how such an integrated approach can be applied using different scenarios for the Great Barrier Reef region in Australia.     

Three formulas for eigenfunctions of integrable Schrödinger operators

We give three formulas for meromorphic eigenfunctions (scatteringstates) of Sutherlandsintegrable N-body Schrödinger operators and their generalizations.The first is an explicit computation of the Etingof–Kirillov tracesof intertwining operators, the second an integral representationof hypergeometric type, and the third is a formula of Bethe ansatz type.The last two formulas are degenerations of elliptic formulasobtained previously in connection with theKnizhnik–Zamolodchikov–Bernardequation. The Bethe ansatz formulas in the elliptic case are reviewed and discussed in more detail here: Eigenfunctionsare parametrized by a Hermite–Bethe variety, a generalizationof the spectral variety of the Lamé operator.We also give the q-deformed version of ourfirst formula. In the scalar slN case, this gives common eigenfunctionsof the commuting Macdonald–Rujsenaars difference operators.     

On the Capillary Coupling between Two Phases in a Droplet Train Model

A droplet train model proposed by Foulser {\it et al.} ({\it Transport in Porous Media} (1991), 223) is modified with addition of capillary resistance. It is shown that linear transport equations for this model can be represented in the Onsager form, where the generalized thermodynamic forces are pressure gradients of corresponding phases. In particular, the onset of capillary interactions give rise to the nonzero and equal cross term coefficients.     

The X2 Pi and A2 sigma states of FCN+ and ClCN+ : ab initio calculations and simulation of the HeI photoelectron spectra of FCN and ClCN

Geometry optimization and harmonic vibrational frequency calculations at the CASSCF, MP2 and CCSD(T) levels with basis sets up to 6-311G(2df) quality were carried out on the X¹Σ⁺states of FCN and ClCN and the X²Π and A²Σ⁺ states of their cations. Adiabatic ionization energies were calculated up to the CCSD(T)/6-311G(3df)//CCSD(T)/6-311G(2d) level. Some B3LYP calculations were performed also for the ground states of the neutral molecules and the cations. Franck-Condon simulations were performed for the first two bands in the He I photoelectron spectra of FCN and ClCN by employing the ab initio computed geometries and frequencies. By comparing the observed and the simulated spectra obtained from different CN and CX (X = F or Cl) ionic bond lengths chosen on the basis of the ab initio computed values, the following structural parameters are obtained for the two lowest-lying states of FCN⁺ and ClCN⁺ (the method of deriving the uncertainties is described):     

Improved calculation of spin-dependent properties for internally contracted multireference configuration interaction wavefunctions

A general approach to evaluate spin-dependent properties for internally contracted multireference configuration interaction wavefunctions is presented. The spin-orbit atomic integral program as implemented within MOLPRO is extended to treat arbitrary basis sets, and the spin-spin atomic integrals are added. The increased accuracy of the code is demonstrated by means of calculations of the fine structures of the lowest levels of O and O⁺.     

Quantum chemical modelling of reactivity and selectivity of 1, 2-dithiolanes towards retroviral and cellular zinc fingers

Interactions of 1, 2-dithiolane species with zinc-containing sites, which mimic the zinc finger domains of retroviral and the cellular zinc finger proteins, have been investigated by quantum chemistry tools. According to the calculations, the immediate domains of zinc binding sites in the cellular and retroviral zinc fingers interact differently with such agents of the disulphide family. Thus, when approaching the model cellular-type domains, the molecules of 1, 2-dithiolanes experience considerable potential barriers along the reaction path. However, these species react practically barrier-less with the model retroviral-type domains at the correlated DFT level. The results of the quantum chemical modelling provide firm support to the selectivity of 1, 2-dithiolanes towards retroviral and cellular zinc fingers. This can be of great practical importance for the design of therapeutics that accomplish functional inactivation of the zinc fingers of the human immunodeficiency virus (HIV-I) retroviral type nucleocapsid protein NCp7.     

Repeating Use of Integral Transforms--A New Method for Evaluation of Some Infinite Integrals

A new method for evaluation of infinite integrals is proposed.The integrals are derived by applying the same or differentintegral transforms twice. The integral transforms of Laplace,Fourier, Mellin, Hankel, K, Y-Bessel, H-Struve, Stieltjes, generalizedStieltjes, Kantrovich and Lebedev were used. Using the proposedmethod, a number of new infinite integrals of elementary andspecial functions were derived.