A new molecular model for formic acid is proposed which favorably describes vapor-liquid equilibrium properties in the full temperature range. The geometry of the model was determined by quantum chemical calculations of the cis-conformer. The model is rigid and consists of anisotropic united atom Lennard-Jones sites and point charges, so that it requires relatively little computational effort.

A review of semiclassical calculations of Stark broadening parameters is presented. We compare the results obtained by using computer codes due to (i) Jones, Benett and Griem, ( i i ) Sahal-Brechot and ( i i i ) Bassalo, Cattani et Walder. The comparison with experimental results has also been discussed.

Two methods for predicting phonon frequencies and relaxation times are presented. The first is based on quasiharmonic and anharmonic lattice dynamics calculations, and the second is based on a combination of quasiharmonic lattice dynamics calculations and molecular dynamics simulations. These phonon properties are then used with the Boltzmann transport equation under the relaxation-time approxi...

Electron-impact ionization cross sections for the 1s2s 1 S and 1s2s 3 S metastable states of Li + are calculated using both perturbative distorted-wave and non-perturbative close-coupling methods. Term-resolved distorted-wave calculations are found to be approximately 15% above term-resolved R-matrix with pseudostates calculations. On the other hand, configuration-average time-dependent close-c...

1 wileyonlinelibrary.com C O M M U N IC A IO N with specifi c symmetry to control the polarization state of the incoming light. Owing to the 2D feature of metasurfaces, we could degenerate the tensor χ from complex 3 × 3 matrix to 2 × 2 matrix. [ 10 ] The transmission response through a metasurface can be described by transmittance, polarization ellipses, averaged polarization rotation, and pol...

We have used a variational approach to calculate some thermodynamic properties of the quasi-one dimensional liquid 3He such as the energy, entropy, free energy, equation of state and heat capacity at finite temperature. We have employed the Lennard-Jones potential as the inter-atomic interaction. We have seen that the total energy increases by increasing both temperature and density....