ground state geometries have been computed using density functional theory (dft) at b3lyp/6-31g(d,p) level of theory. the excitation energies and spectroscopic parameters have been computed using long range corrected (lc) hybrid functional by time dependent density functional theory (tddft) with lc-blyp level of theory. the polarizable continuum model (pcm) has been used for evaluating bulk sol...

We have performed density functional theory (DFT) calculations to investigate the properties of defect in arepresentative armchair model of silicon nanotubes (SiNTs). To this aim, the structures of pristine and defective(5,5) SiNTs have been optimized and the properties such as bond lengths, total energies, binding energies,.formation energies, gap energies, and dipole moments have been evaluat...

We derive new Hamiltonians for the sd shell, USDA and USDB, based on a renormalized G matrix with linear combinations of two-body matrix elements adjusted to fit a complete set of data for experimental binding energies and excitation energies for the sd-shell nuclei. These Hamiltonians provide a new level of precision for realistic sd-shell wave functions for applications to nuclear structure a...

density functional theory (dft) calculations were performed to investigate the properties of planar, tubular and conical forms of silicon nanostructures. the evaluated parameters including averaged bond lengths, binding energies, gap energies and dipole moments were then evaluated for the optimized models of study. the results indicated that the bond lengths between silicon atoms are different ...

Three new, low oxidation state, aluminum-containing cluster anions, Cp*AlnH(-), n = 1-3, were prepared via reactions between aluminum hydride cluster anions, AlnHm (-), and Cp*H ligands. These were characterized by mass spectrometry, anion photoelectron spectroscopy, and density functional theory based calculations. Agreement between the experimentally and theoretically determined vertical deta...

We report here a study into what causes the dramatic differences between OPBE and PBE for reaction barriers, spin-state energies, hydrogen-bonding and π − π stacking energies. It is achieved by the implementation of a new functional that switches smoothly from OPBE to PBE at a predefined point P of the reduced density gradient s. By letting the point P run as function of the reduced density gra...

In this paper, an algorithm , based on genetics and auxiliary nodes, to reduce energy consumption in wireless sensor networks has been presented. In this research, by considering some parameters as energy and distance, a target function has been created, which is more optimum comparing to other methods. In this research cluster head is selected by genetic algorithm. In RAWSN algorithm a new tec...