An approximate empirical isotropic interatomic potentials for CH4-inert gas mixtures are developed by simultaneously fitting the Exponential-Spline-Morse-Spline-van der Waals (ESMSV) potential form to viscosity, thermal conductivity, thermal diffusion factors, diffusion coefficient, interaction second pressure virial coefficient and scattering cross-section data. Quantum mechanical lineshapes o...

A valence-only (V) dipole moment surface (DMS) has been computed for water at the internally contracted multireference configuration interaction level using the extended atom-centered correlation-consistent Gaussian basis set aug-cc-pV6Z. Small corrections to these dipole values, resulting from core correlation (C) and relativistic (R) effects, have also been computed and added to the V surface...

an integrated model for magnetoencephalography (meg) and functional magnetic resonance imaging (fmri) is proposed. in the proposed model, meg and fmri outputs are related to the corresponding aspects of neural activities in a voxel. post synaptic potentials (psps) and action potentials (aps) are two main signals generated by neural activities. in the model, both of meg and fmri are related to t...

An axisymmetric magnetic field is applied to a spherical, turbulent flow of liquid sodium. An induced magnetic dipole moment is measured which cannot be generated by the interaction of the axisymmetric mean flow with the applied field, indicating the presence of a turbulent electromotive force. It is shown that the induced dipole moment should vanish for any axisymmetric laminar flow. Also obse...

In this paper, the interaction between an oscillating dipole moment and a Silver nanoparticle has been studied. Our calculations are based on Mie scattering theory and discrete dipole approximation(DDA) method.At first, the resonance frequency due to excitingthe localized surface plasmons has been obtained using Mie scattering theory and then by exciting a dipole moment in theclose proximity of...

New nine-dimensional (9D), ab initio electric dipole moment surfaces (DMSs) of methane in its ground electronic state are presented. The DMSs are computed using an explicitly correlated coupled cluster CCSD(T)-F12 method in conjunction with an F12-optimized correlation consistent basis set of the TZfamily. A symmetrized molecular bond representation is used to parameterise these 9D DMSs in term...

We report theoretical values for the transition moments of an extensive set of vibrational bands in the electronic ground state of (14)NH(3). For selected bands, we have further made detailed simulations of the rotational structure. The calculations are carried out by means of recently developed computational procedures for describing the nuclear motion and are based on a high-level ab initio p...

A one-dimensional local bend model is used to describe the variation of electronic properties of acetylene in vibrational levels that embody large amplitude local motions on the S0 potential energy surface. Calculations performed at the CCSD(T) and MR-AQCC levels of theory predict an approximately linear dependence of the dipole moment on the number of quanta in either the local bending or loca...