Configuration interaction calculations of the valence and the inner valence levels of the CS molecule

CI calculations were performed on the energies and relative intensities of the outer and inner valence levels of the CS molecule. Breakdown of the one-particle model is discussed in terms of CI, and the results are compared with the analogous investigations using the Green's function technique.     

Calculation of vibrational structure in the core and valence esca spectra of CO and N2

The vibrational excitations in the core and valence ESCA bands of CO and N₂ have been investigated by means of Franck—Condon (FC) analysis. FC factors obtained from optimized geometries and from the force constants of the neutral ground and ionized states are compared with those obtained from calculated ionized-state energy gradients. Geometries, force constants, and energy gradients are calculated both from frozen-orbital energies and from OS RHF wavefunctions. The differences between the results of the methods employed are discussed in the light of experimental data.     

Mean field calculation of effective permeability based on fractal pore space

Effective permeability for porous rocks is calculated using mean field theory. We make two simplifying assumptions about the internal conductances in a network representation of the porous rock: (i) Pore space is characterized by a uniform fractal scaling; (ii) the internal conductances depend only on the characteristic pore sizes. Within these approximations, it is possible to derive a simple probability density for the internal conductances which is used for calculating effective permeability. Good agreement between calculations and experimental data of permeability vs. porosity is achieved.     

Theoretical studies of photodissociation and rydbergization in the first triplet state (3s3A″2) of ammonia

Ab initio investigations at the RHF and CI levels have been carried out on a section of the potential energy surface of the Rydberg 3s³A″₂ state of NH₃ leading to dissociation into NH₂(²B₁) and H(²S). It was found that the barrier towards dissociation is due to a Rydberg-valence transformation. The barrier height calculated with the CI wavefunction is significantly smaller than at the RHF level The results may explain the difficulties associated with experimental observation of the 3s³A″₂ state.     

Determination of uranium by thermal and epithermal neutron activation in natural waters and in human urine

Uranium is determined via its ²³⁹U nuclide (74.0 keV, t_{$\text{1}\text{2}$} = 23.5 min) in natural waters down to 0.03 ng U ml^-1 after preconcentration with activated carbon and oxine; 30-min irradiation and counting times are used. No preconcentration is required for samples containing more than 4 ng U ml^-1 with 10-min irradiation and counting times. Uranium in urine can be determined under a boron shield at the 5 ng ml^-1 level after 30-min irradiation and counting.     

Synthetic pores with sticky pi-clamps

In this report, we describe design, synthesis, evaluation and molecular dynamics simulations of synthetic multifunctional pores with pi-acidic naphthalenediimide clamps. Experimental evidence is provided for the formation of unstable but inert, heterogeneous and acid-insensitive dynamic tetrameric pores that are sensitive to base and ionic strength. Blockage experiments reveal that the introduction of aromatic electron donor-acceptor interactions provides access to the selective recognition of pi-basic intercalators within the pore. This breakthrough is important for the application of synthetic pores as multianalyte sensors.     

Finite difference Poisson-Boltzmann electrostatic calculations: Increased accuracy achieved by harmonic dielectric smoothing and charge antialiasing

A common problem in the calculation of electrostatic potentials with the Poisson-Boltzmann equation using finite difference methods is the effect of molecular position relative to the grid. Previously a uniform charging method was shown to reduce the grid dependence substantially over the point charge model used in commercially available codes. In this article we demonstrate that smoothing the charge and dielectric values on the grid can improve the grid independence, as measured by the spread of calculated values, by another order of magnitude. Calculations of Born ion solvation energies, small molecule solvation energies, the electrostatic field of superoxide dismutase, and protein-protein binding energies are used to demonstrate that this method yields the same results as the point charge model while reducing the positional errors by several orders of magnitude. © 1997 by John Wiley & Sons, Inc.