An algorithm for calculating atomic D states with explicitly correlated gaussian functions.
An algorithm for the variational calculation of atomic D states employing n-electron explicitly correlated gaussians is developed and implemented. The algorithm includes formulas for the first derivatives of the hamiltonian and overlap matrix elements determined with respect to the gaussian nonlinear exponential parameters. The derivatives are used to form the energy gradient which is employed in the variational energy minimization. The algorithm is tested in the calculations of the two lowest D states of the lithium and beryllium atoms. For the lowest D state of Li the present result is lower than the best previously reported result.
Isotope shifts of the three lowest 1S states of the B+ ion calculated with a finite-nuclear-mass approach and with relativistic and quantum electrodynamics corrections.
We present very accurate quantum mechanical calculations of the three lowest S-states [1s(2)2s(2)((1)S(0)), 1s(2)2p(2)((1)S(0)), and 1s(2)2s3s((1)S(0))] of the two stable isotopes of the boron ion, (10)B(+) and (11)B(+). At the nonrelativistic level the calculations have been performed with the Hamiltonian that explicitly includes the finite mass of the nucleus as it was obtained by a rigorous separation of the center-of-mass motion from the laboratory frame Hamiltonian. The spatial part of the nonrelativistic wave function for each state was expanded in terms of 10,000 all-electron explicitly correlated Gaussian functions. The nonlinear parameters of the Gaussians were variationally optimized using a procedure involving the analytical energy gradient determined with respect to the nonlinear parameters. The nonrelativistic wave functions of the three states were subsequently used to calculate the leading alpha(2) relativistic corrections (alpha is the fine structure constant; alpha=1/c, where c is the speed of light) and the alpha(3) quantum electrodynamics (QED) correction. We also estimated the alpha(4) QED correction by calculating its dominant component. A comparison of the experimental transition frequencies with the frequencies obtained based on the energies calculated in this work shows an excellent agreement. The discrepancy is smaller than 0.4 cm(-1).
An analytical approach to the design of electrodes in high-power, fast-transverse-flow CO2 lasers
Abstract Usually, the design of the electrodes of fast-transverse-flow CO 2 lasers relies more on experimental data than on theoretical analysis. Traditional systems sustain a stable, high-power discharge but the current distribution generates a peaked, non-uniform small-signal-gain pattern. We present a theoretical model suitable for the design of electrodes that achieves a quasi uniform gain distribution. The analysis, based on a two-temperature model and the gas-transport equations, computes the electron density that supports a flat gain pattern. Combining the desired electron density with the electron-balance equations, the model determines the required electric field. The results were used to design a new set of electrodes for a home-made fast transverse flow CO 2 laser. A stable, large volume discharge ( 4 × 8 × 90 cm 3 ) with very good uniformity was obtained. The resulting gain distribution was registered in a bi-dimensional map. The peak gain rose from 1.2 m - 1 , attained with the old electrode set, to 1.6 m - 1 with the new one and the gain showed a homogeneous profile.