we have investigated the electronic structure and thermodynamic properties of supercell of the
-al2o3 by first-principles calculation in framework of density functional theory (dft) and full potential linearized augmented plane wave (fp-lapw) with generalized gradient approximation (gga) and by quasi-harmonic debye model. our calculated value for direct band gap of α-al2o3 is 7.2 ev which is v...

the fact that the properties of a molecule are tightly connected to its structural  characteristics  is one of the fundamental concepts in chemistry. in this connection,  graph theory has been successfully applied in developing some relationships between topological indices and some thermodynamic properties. so ,  a novel method for computing the new descriptors to construct a quantitative rela...

in this article, we have calculated some thermodynamic properties for a system consisting of singy ionized 3he atoms and their corresponding removed electrons by employing the second quantization method at finite temperature. to perform the calculations, we have considered the kinetic term, and coulomb interaction between the particles in our hamiltonian. the calculated properties are free ener...

in this study some thermodynamic parameters including freezing point, boiling point and the vapor pressure of urmia lake salt water were investigated as some important environmentally monitored physicochemical properties of urmia lake. in this regard salt concentration is chiefly responsible for the modification of the thermodynamic properties of urmia lake water which affects its overall en...

The concept of temperature is one of the key ideas in describing the thermodynamical properties of a physical system. In classical statistical mechanics of ideal gases, the notion of temperature can be described in two different ways, the kinetic temperature and the thermodynamic temperature. For the Boltzmann distribution, the two notions lead to the same result. However, for a general probabi...

In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted ...