the interaction of magnesium hydrate at the phosphate oxygen atom of the pyrimidine nucleotides (cmp,ump,dtmp) were studied at the hartree-fock level theory. we used lanl2dz basis set for mg and 6-31g* basis set for atoms.the basis set superposition error (bsse) begins to converge for used method/basis set. the gauge-invariant atomic orbital (giao) method and the continuous-set-of-gauge-transfo...

Charge density studies utilise a multipolar expansion of the atomic density (and the associated atomic scattering factor) in order to model asphericity. Contributions of the individual multipoles to the atomic density are then refined as multipole population coefficients. Refinement of these coefficients pertaining to odd-order multipoles that are invariant under the crystal point-group symmetr...

A quantum theory of a two and three-level laser with injected atomic coherence is developed by using a density operator method, to the best of our knowledge, for the first time. The initial atomic coherence plays an essential role. At steady state, the equation of motion for the density operator yields to exhibit laser without inversion and a phase locking but no threshold for the laser fie...

ion by atomic O from the polymer chain has been discussed by different research groups as the most important channel for both low pressure plasma and atmospheric pressure plasma RH þ O ! R• þ OH p 1⁄4 10 ; 10 ; 10 ; (5) where p is the estimated reaction probability for the tertiary, secondary, and primary carbon sites provided by Bhoj and Kushner. It can be seen that the tertiary H has the high...

A Yukawa-like equation, introduced to evaluate the first order correlation function in a Bose-Einstein condensate, can be used to evaluate the atomic density fluctuations. It does not require a few mode approximation. We apply this approach to calculate the atomic fluctuations of a condensate of attractive atoms in a double-well potential. The atomic system undergoes a spatial symmetry breaking...

Accurate electron densities and X-ray form factors of Li, Be, F and their ions have been calculated. Electron correlation, crystal fields and ionic charge transfer change the form factors by up to a few percent, mainly in the range of sin 0 /k < | Ä " 1 . Although electron correlation and crystal fields are small perturbations, their effects on the density and form factor are not additive. Dens...

We investigate density fluctuations in a coherent ensemble of interacting fermionic atoms. Adapting the concept of full counting statistics, well known from quantum optics and mesoscopic electron transport, we study second-order as well as higher-order correlators of density fluctuations. Using the mean-field BCS state to describe the whole interval between the BCS limit and the Bose-Einstein c...