Nowadays, the fundamental role of having a purpose for life in physical and mental health has been confirmed. According to victor frankl, presence of a purpose in life gives life a meaning and increases resilience against pains and traumas. The importance of the purpose in life construct reveals the need for a reliable and valid tool to measure it. Crumbaugh and Maholick's purpose in life questionnaire is the first and one of the most applied tools for the assessment of life's purposefulness. The aim of this research is to determine the factor STRUCTURE of purpose in life questionnaire. The questionnaire was administered on 206 students who were selected through random stratified sampling at Ferdowsi University of Mashhad. Exploratory factor analysis showed that there are two factors "comprehension" and "purpose" and this finding were confirmed by confirmatory factor analysis. Altogether results of this research showed factor validity of the purpose in life questionnaire with a two factor pattern

A study of the [C6H6Ir (PH3) 3]+ iridatropylium cation STRUCTURE based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental results in iridabenzene.The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperature. Quantum theory of atoms in molecule analysis (QTAIM) was used for characterizing of Ir-P and Ir-c bonds.

By employing the theoretical method based on tight-binding, we study ELECTRONIC band STRUCTURE of single-wall carbon nanotube (CNT) superlattices, which the system is the made of the junction between the zigzag and armchair carbon nanotubes. Exactly at the place of connection, it is appeared the pentagon–heptagon pairs as topological defect in carbon hexagonal network. The calculations are based on the tight binding model in the nearest-neighbor approximation. We seek to describe ELECTRONIC band STRUCTURE in the presence of the pentagon-heptagon pairs. Our calculation show that the pentagon–heptagon pairs defect in the nanotube STRUCTUREs is not only responsible for a change in a nanotube diameter, but also governs the ELECTRONIC behaviour around Fermi level. Also, we obtain the Fermi energy of the system via integration of the density of states and matching it to the number of electron in the unit cell. The numerical results may be useful to design of ELECTRONIC devices based on CNTs.

The ELECTRONIC STRUCTURE and optical properties in cubic cry stal BaTio3 are studied using-full-potential linearized augmented plane wave (FP-LAPW) method in density functional theory (DFT) with the generalized gradient approximation (GGA) by WIEN2K package. The calculated results of BaTio3 are in good agreement with other theoretical and experimental results.

Introduction of heteroatoms into C60 fullerene leads to enhance its physical and chemical properties in one way or other. In this paper, we have studied C60 fullerene in which one of C6 hexagons is replaced by B3N3 using density functional theory at B3LYP/6-31G (d) level. The resulting heterofullerene B3N3C54 closely mimics the STRUCTURE of C60 in which the polar BN bonds are weaker than covalent CC bond. The stabilization energy of B3N3C54 is found to be 5.35 eV. The vibrational infrared and Raman spectra of B3N3C54 have been calculated and compared with that of C60. The substitution results in a number of additions peaks including the strongest peak corresponding to BN stretching due to charge transfer from B to N atoms. The NMR chemical shifts of B3N3C54 have also been computed using GIAO approach. The ELECTRONIC parameters and DOS spectrum of B3N3C54 have been compared with C60 and their degenerate molecular orbitals have been plotted. The HOMO–LUMO energy gap of B3N3C54 is lowered by 0.1 eV as compared to C60.

Electric field gradients (EFG) at in and Ce sites, ELECTRONIC specific heat and the magnetic moments at Ce site have been calculated for CeIn3. The calculations were performed by increasing pressure gradually from -5 to +22 GPa, within the density functional theory (DFT) and using the augmented plane waves plus local orbital (APW+lo) method . The so-called PBE-GGA+U and WC-GGA+U schemes have been employed. Results show that the calculated EFG’s at the In site grow smoothly by imposing pressure. We have compared the EFG’s at zero pressure with theoretical and experimental results. It is shown that our simulation results for EFG’s are close to the results of the other study and in good agreement with experimental data at the ambient pressure. We show that with increasing the pressure, the ELECTRONIC density of states at Fermi level decreases and causes an increase in EFG. Results also indicate that by increasing the pressure, both f density of states at Fermi level and the magnetic moment of Ce decrease. An almost linear increase of magnetic moment versus Ce-4f density of states at Fermi level is observed for the certain range of parameters.

The ELECTRONIC STRUCTURE, density of state (DOS) and ELECTRONIC density of state in paraelectric cubic crystal BaTiO3 are studied using full potential-linearized augmented plane wave (FP-LAPW) method in the framework of the density functional theory (DFT) with the generalized gradient approximation (GGA) by the WIEN2K package. The results show a direct band gap of 1.8 eV at the r point in the Brillouin zone. The calculated band STRUCTURE and density of state of BaTiO3 are in good agreement with theoretical and experimental results.