Probing CP violation with the electric dipole moment of atomic mercury

The electric dipole moment of atomic $^{199}$Hg induced by the nuclear Schiff moment and tensor-pseudotensor electron-nucleus interactions has been calculated. For this, we have developed and employed a novel method based on the relativistic coupled-cluster theory. The results of our theoretical calculations combined with the latest experimental result of $^{199}$Hg electric dipole moment, provide new bounds on the T reversal or CP violation parameters $\theta_{\rm QCD}$, the tensor-pseudotensor coupling constant $C_T$ and $(\widetilde{d}_u - \widetilde{d}_d)$. This is the most accurate calculation of these parameters to date. We highlight the the crucial role of electron correlation effects in their interplay with the P,T violating interactions. Our results demonstrate substantial changes in the results of earlier calculations of these parameters which can be attributed to the more accurate inclusion of important correlation effects in the present work.Comment: 4 pages and 1 figur

Calculation of isotope shifts and relativistic shifts in CI, CII, CIII and CIV

We present an accurate ab initio method of calculating isotope shifts and relativistic shifts in atomic spectra. We test the method on neutral carbon and three carbon ions. The relativistic shift of carbon lines may allow them to be included in analyses of quasar absorption spectra that seek to measure possible variations in the fine structure constant, alpha, over the lifetime of the Universe. Carbon isotope shifts can be used to measure isotope abundances in gas clouds: isotope abundances are potentially an important source of systematic error in the alpha-variation studies. These abundances are also needed to study nuclear reactions in stars and supernovae, and test models of chemical evolution of the Universe

Relativistic many-body calculation of low-energy dielectronic resonances in Be-like carbon

We apply relativistic configuration-interaction method coupled with many-body perturbation theory (CI+MBPT) to describe low-energy dielectronic recombination. We combine the CI+MBPT approach with the complex rotation method (CRM) and compute the dielectronic recombination spectrum for Li-like carbon recombining into Be-like carbon. We demonstrate the utility and evaluate the accuracy of this newly-developed CI+MBPT+CRM approach by comparing our results with the results of the previous high-precision study of the CIII system [Mannervik et al., Phys. Rev. Lett. 81, 313 (1998)].Comment: 6 pages, 1 figure; v2,v3: fixed reference

Relativistic coupled-cluster calculations of 20^{20}Ne, 40^{40}Ar, 84^{84}Kr and 129^{129}Xe: correlation energies and dipole polarizabilities

We have carried out a detailed and systematic study of the correlation energies of inert gas atoms Ne, Ar, Kr and Xe using relativistic many-body perturbation theory and relativistic coupled-cluster theory. In the relativistic coupled-cluster calculations, we implement perturbative triples and include these in the correlation energy calculations. We then calculate the dipole polarizability of the ground states using perturbed coupled-cluster theory.Comment: 10 figures, 6 tables, submitted to PR

Relativistic calculations of pionic and kaonic atoms hyperfine structure

We present the relativistic calculation of the hyperfine structure in pionic and kaonic atoms. A perturbation method has been applied to the Klein-Gordon equation to take into account the relativistic corrections. The perturbation operator has been obtained \textit{via} a multipole expansion of the nuclear electromagnetic potential. The hyperfine structure of pionic and kaonic atoms provide an additional term in the quantum electrodynamics calculation of the energy transition of these systems. Such a correction is required for a recent measurement of the pion mass

Evidence for the absence of regularization corrections to the partial-wave renormalization procedure in one-loop self energy calculations in external fields

The equivalence of the covariant renormalization and the partial-wave renormaliz ation (PWR) approach is proven explicitly for the one-loop self-energy correction (SE) of a bound electron state in the presence of external perturbation potentials. No spurious correctio n terms to the noncovariant PWR scheme are generated for Coulomb-type screening potentia ls and for external magnetic fields. It is shown that in numerical calculations of the SE with Coulombic perturbation potential spurious terms result from an improper treatment of the unphysical high-energy contribution. A method for performing the PWR utilizing the relativistic B-spline approach for the construction of the Dirac spectrum in external magnetic fields is proposed. This method is applied for calculating QED corrections to the bound-electron $g$-factor in H-like ions. Within the level of accuracy of about 0.1% no spurious terms are generated in numerical calculations of the SE in magnetic fields.Comment: 22 pages, LaTeX, 1 figur

Long-range forces between two excited mercury atoms and associative ionization

The long-range quadrupole-quadrupole ($\sim R^{-5}$) and leading dispersion ($\sim R^{-6}$) interactions between all pairs of excited Hg($6s6p$) $^3P_0$, $^3P_1$, $^3P_2$, and $^1P_1$ atoms are determined. The quadrupole moments are calculated using the {\it ab initio} relativistic configuration-interaction method coupled with many-body perturbation theory. The van der Waals coefficients are approximated using previously calculated static polarizabilities and expressions for the dispersion energy that are validated with similar systems. The long-range interactions are critical for associative ionization in thermal and cold collisions, and are found to be quite different for different pairs of interacting states. Based on this knowledge and the short-range parts of previously calculated potential curves, improved estimates of the chemi-ionization cross sections are obtained.Comment: accepted in Phys Rev

Ab initio study of alanine polypeptide chains twisting

We have investigated the potential energy surfaces for alanine chains consisting of three and six amino acids. For these molecules we have calculated potential energy surfaces as a function of the Ramachandran angles Phi and Psi, which are widely used for the characterization of the polypeptide chains. These particular degrees of freedom are essential for the characterization of proteins folding process. Calculations have been carried out within ab initio theoretical framework based on the density functional theory and accounting for all the electrons in the system. We have determined stable conformations and calculated the energy barriers for transitions between them. Using a thermodynamic approach, we have estimated the times of characteristic transitions between these conformations. The results of our calculations have been compared with those obtained by other theoretical methods and with the available experimental data extracted from the Protein Data Base. This comparison demonstrates a reasonable correspondence of the most prominent minima on the calculated potential energy surfaces to the experimentally measured angles Phi and Psi for alanine chains appearing in native proteins. We have also investigated the influence of the secondary structure of polypeptide chains on the formation of the potential energy landscape. This analysis has been performed for the sheet and the helix conformations of chains of six amino acids.Comment: 24 pages, 10 figure

'Raising the bar' : improving the standard and utility of weed and invasive plant research

Fil: Murray, Justine V.. Water for Healthy Country Flagship; AustraliaFil: Lehnhoff, Erik A.. Montana State University; Estados UnidosFil: Neve, Paul. University of Warwick; Reino UnidoFil: Poggio, Santiago Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Instituto de Investigaciones Fisiológicas y Ecológicas Vinculadas a la Agricultura. Universidad de Buenos Aires. Facultad de Agronomía; ArgentinaFil: Webber, Bruce L.. CSIRO Ecosystems Sciences; Australia. The University of Western Australia; Australi