With the aim of exploring the electronic and optical properties of some interesting conductive copolymers in view of potential applications, a regular oligomer systems made of aniline and three reference heterocyclic compounds (pyrrole, thiophene and furan) are studied using density functional theory (DFT) and time dependent density functional theory (TDDFT) calculations at B3LYP/6-31+G(d,p) le...

Vibration-rotation and pure rotational data in the X2Σ+ ground state and electronic data from the A2Π – X2Σ+ and B2Σ+ − X2Σ+ transitions of CaH and CaD were used in the quantum-mechanical direct-potential-fit (DPF) analysis to determine an analytic potential energy function for the X2Σ+ ground state of CaH, and a radial correction function for the CaD isotopologue. The potential energy function...

Using spin-density-functional theory, we study the electronic states of a two-dimensional parabolic quantum dot with up to N = 58 electrons. We observe a shell structure for the filling of the dot with electrons. Hund’s rule determines the spin configuration of the ground state, but only up to 22 electrons. At specific N , the ground state is degenerate, and a small elliptical deformation of th...

the present study aimed to explain the factors affecting the usage of electronic insurance in iran insurance company and its operating strategies in khuzestan province. the research method is descriptive-survey method, and data collecting instrument is questionnaire. the study population is consisted of 480 people of all staff and experts the sales network in iran insurance company in khuzestan...

We developed an equation of state (EOS) by Ihm, Song, and Mason (ISM) for polar fluids. The model consists of four parameters, namely, the second virial coefficient, an effective van der Waals co-volume, a scaling factor, and the reduced dipole moment. The second virial coefficient is calculated from a correlation that uses the heat of vaporization, and the liquid density at the normal boiling ...

Some consequences of the quan tum fluid dynamics formulation are discussed for excited states of a toms and molecules and for time-dependent processes. It is shown that the conservation of electronic current density j(r) allows us to manufacture a gauge potential for each excited state of an atom, molecule or a tom in a molecule. This potential gives rise to a tube of magnetic flux carried arou...

The reactivity between lithium and the Al13 cluster is studied using the density functional theory and the local density approximation (LDA) for exchange and correlation. The effects caused by the addition of two Li atoms on the structural and electronic properties of the Al cluster are analyzed by calculating equilibrium geometries, binding energies and ionization potentials. The corresponding...

time-dependent schrödinger equation for a 1-d model of hydrogen molecular ion h2+ in intenselaser field linearly polarized along the molecular axis is solved. ionization rates are calculated for differentinitial states. the evolution of electronic wavefunction at fixed inter-nuclear separations are simulated andanalyzed. the results obtained for the ground state of this 1-d model of h2+ show ap...

The ground state single-electron reduced density matrix is shown to contain the essential chemical bonding information relevant for calculating the nonlinear optical response of conjugated polymers. Applications to a series donor-acceptor substituted Hexatrienes demonstrate the interplay of electronic structure and dynamics, and the correlation between off-resonant polarizabilities and reduced ...

Closed expressions for nonadiabatic couplings are derived using the collective electronic oscillators (CEO) algorithm based on the time-dependent Hartree–Fock equations. Analytic derivatives allow the calculation of transition density matrices and potential surfaces at arbitrary nuclear geometries using a molecular dynamics trajectory that only requires a CEO calculation at a single configurati...