the b3lyp/6-31++g** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, c20 (cage), c20 (bowl), c19si (bowl, penta), c19si (bowl, hexa). the h2 molecule is set as adsorbed in the distance of 3å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...

An efficient and reasonably accurate grid, designated SG-1, is proposed for use in density functional calculations. Defined for all atoms from H to Ar, SC&I is recommended as a standard grid, analogous to the various standard basis sets which are used in contemporary quantum chemistry. In calculations on systems of moderate size, the differences between SCI and very large grids are of the order...

Afinidades eletrônicas de doze moléculas pequenas foram calculadas pela teoria de funcional de densidade empregando dois funcionais diferentes(B88-P86 e B3LYP) combinados com três conjuntos de bases diferentes(6-31++G**, 6-311++G** e aug-cc-pVTZ). O método de função de Green para camada na valência exterior também foi empregado para os cálculos de afinidades eletrônicas das moléculas. Duas melh...

We have developed an all-electron density-functional ~AE-DF! program using the Mexican hat wavelet. The AE-DF program is applied to the ab initio all-electron calculations of small molecules as prototype systems, and the construction scheme of multiresolution support spheres is used to optimize the computational efficiency. Convergences are systematically demonstrated as a function of the numbe...

First full-relativistic density functional calculations with the extension of the spin-polarization functional for the relativistic density functional theory in their collinear and noncollinear form are presented here for the molecular system Pt2. The agreement with experiment is very good.

We propose a method for microscopic calculations of nuclear groundstate properties in the framework of density functional theory (DFT). We discuss how the density functional is equivalent to the effective action for the density, thereby establishing a constructive framework for DFT calculations from nuclear forces. The presented approach starts from non-interacting nucleons in a background pote...

the relative stability of hydrogen-bonded of molybdate-phosphonic acid (mpa) complex (1:2) ingas phase has been carried out using density functional theory (dft) methods. the methods are usedfor calculations are b3lyp, bp86 and b3pw91 that have been studied in two series of basis sets: d95**and 6-31+g(d,p) for hydrogen and oxygen atoms; lanl2dz for mo and phosphorus. predictedhydrogen-bond geom...

density functional theory (dft) calculations have been performed to investigating the effects of themolecular oxygen impurity on the quadrupole coupling constant (qcc) parameters of armchair and zigzagboron nitride nanotubes (bnnts). optimization processes have been performed to relax the original andimpure structures of the investigated bnnts. afterwards, the qcc parameters have been evaluated...