we have performed quantum-chemical ab initio in various basis sets at the hartree-fock andb3lyp levels for adenine and thymine with the program gaussian98. the dipole,quadrupole, octapole and hexadecapole moments and primitive in nine basis sets for thesemolecules are presented. the most stabilized forms of these molecules are observed in 6-311++g** basis set. we have evaluated coefficient hybr...

Hartree-Fock ab initio and density functional theory calculations suggest that intra- and intermolecular proton transfer between neutral and protonated triazole tautomers play a vital role in the observed dramatic proton conduction in triazole-based polymer electrolyte membranes.

A mixed Valence-Bond/Hartree-Fock method applied to all valence electrons calculations on finite size clusters was derived in order to size up the relative magnitude of the coulombic interactions between conduction electrons in organic conductors. An effective

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...

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...

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Restricted Hartree-Fock calculations have been performed on the Fermi configurations of n electrons confined within a cube. The self-consistent-field orbitals have been expanded in a basis of N particle-in-a-box wave functions. The difficult one- and two-electron integrals have been reduced to a small set of canonical integrals that are calculated accurately using quadrature. The total energy a...

With the advent of new radioactive beam facilities like FAIR, the structure of exotic nuclei far beyond the valley of stability can be probed experimentally, providing a strong motivation for theoretical studies using ab initio approaches and interactions which provide a stringent link to QCD as the fundamental theory of the strong interaction. To this end, we apply second-generation VUCOM inte...

The electron-ion recombination rate coefficient for Si IV forming Si III was measured at the heavyion storage-ring TSR. The experimental electron-ion collision energy range of 0–186 eV encompassed the 2p nl n′l′ dielectronic recombination (DR) resonances associated with 3s→ nl core excitations, 2s 2p 3s nl n′l′ resonances associated with 2s → nl (n = 3, 4) core excitations, and 2p 3s nl n′l′ re...