The importance of QED corrections for heavy atoms is again illustrated in Table 2, where the best theoretical values for the ionization potentials are compared to experimental data. The comparison clearly demonstrates that the accuracy achieved recently in heavy atom calculations requires the inclusion of QED corrections. [Pg.463]

In order to carry out a priori theoretical calculations of the potential energy for systems with a large number of electrons, the semitheoretical methods use effective potentials which simulate the core electrons.19 48 Note here that the inclusion of relativistic effects may be important in the description of the effective potentials in heavy atoms.49 [Pg.270]

If AH/ (298 °K) values for all the species with one or two heavy atoms in the bond separation reaction are known and if the bond separation energy at 298 K can be predicted from theoretical calculations, the heat of formation of the three-membered ring can be estimated. In Table 6, we present heats of formation calculated in this manner from experimental heats of formation for molecules with one and two heavy atoms from Table 4 and our theoretical bond separation energies from Table 1. The [Pg.18]

Dynamical electron correlation effects, i.e., the instantaneous correlation in the motions of electrons at short interelectronic distances, are so important for the heavy-element systems that exclusion of these effects in theoretical calculations of actinide complexes might lead to incorrect conclusions (18). [Pg.347]

The substitution of hydrogen by its heavy isotope alters the vibration frequencies without affecting the force constants. It follows that comparison of the Raman spectra (and also infrared spectra) of deuterated and ordinary molecules can be used to determine the various structural parameters which are necessary for the calculation of force constants and facilitate many theoretical calculations concerned with vibrational spectra. The aim of measurements on electronic spectra of [Pg.195]

The purpose of this study was to explore the interaction between slurry particles and wafer surfaces by the measurements of their zeta potentials. The zeta potentials of slurry particles such as fumed and colloidal silica, alumina, ceria and MnOj and substrates such as silicon, TEGS, W, and A1 have been measured by electrophoretic and electroosmosis method to evaluate the electrical properties of surfaces, respectively. The zeta potential of oxide and metal surfaces showed similar values to those of particles as a function of pH. The interaction energy between alumina and silica particles and TEOS, W and A1 substrate were calculated based on DLVO theory. No deposition of silica particles on TEOS and the heavy deposition of alumina particles on metal substrates were observed in the particle deposition test. Experimental results were well agreed with the theoretical calculation. [Pg.173]

See also in sourсe #XX -- [ Pg.207 ]

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