this work deals with the calculation of franck-condon factors using hua potential function for the first time. the advantages of this function have been mentioned, and the numerical methods are used to obtain franck-condon factors for the following band systems: agreement between the values of this work and those obtained from other works is quite good that verifies the reliability of the prese...

the expressions foavibrational overlap integrals of the one-dimensional harmonic wavefunctions (centenxi about different equilibrium positions and having different frequencies) have been derived in a simple and straightforward way.

The expressions foavibrational overlap integrals of the one-dimensional harmonic wavefunctions (centenxi about different equilibrium positions and having different frequencies) have been derived in a simple and straightforward way.

Motivation. Among the molecular integrals, the two-center overlap integrals play a major role in any accurate molecular structure calculation. They are central to the calculation of multicenter overlap integrals when using the series expansion formulae for Slater type functions about a new center. Consequently, these integrals require an accurate and fast numerical evaluation. Recently, we show...

The presence of a particle continuum, both of a resonant and non-resonant character, can significantly impact spectroscopic properties of weakly bound nuclei and excited nuclear states close to, and above, the particle emission threshold. In the framework of the continuum shell model in the complex momentum-plane, the so-called Gamow Shell Model, we discuss salient effects of the continuum coup...

Computation of density gradient quantum similarity integrals is analyzed, while comparing such integrals with overlap density quantum similarity measures. Gradient quantum similarity corresponds to another kind of numerical similarity assessment between a pair of molecular frames, which contrarily to the usual up to date quantum similarity definitions are not measures, that is: strictly positiv...

This work deals with the calculation of Franck-Condon factors using Hua potential function for the first time. The advantages of this function have been mentioned, and the numerical methods are used to obtain Franck-Condon factors for the following band systems: Agreement between the values of this work and those obtained from other works is quite good that verifies the reliability...

A new density fitting approach to the Coulomb problem in Kohn–Sham and Hartree–Fock theory is introduced. Almost all of the 2and 3-index repulsion integrals become simple overlap-like integrals, without approximation. The method is tested on numerous benchmark problems, which reveal that accuracy equal to or better than standard density fitting can be achieved with the evaluation of around a te...