Two modifications of Gaussian-4 (G4) theory [L. A. Curtiss et al., J. Chem. Phys. 126, 084108 (2007)] are presented in which second- and third-order perturbation theories are used in place of fourth-order perturbation theory. These two new methods are referred to as G4(MP2) and G4(MP3), respectively. Both methods have been assessed on the G3/05 test set of accurate experimental data. The averag...

We present the results of Monte Carlo simulations of crystal nucleation from the vapor phase. We studied the Lennard-Jones system at conditions close to, but below, the triple point. This system is expected to show surface melting. The nucleation pathway that we observe consists of two distinct steps. In the first step, a liquid droplet nucleates from the vapor. Its nucleation rate depends stro...

New ab initio potential energy surfaces for the (2)Pi ground electronic state of the Ar-SH complex are presented, calculated at the RCCSD(T)/aug-cc-pV5Z level. Weakly bound rotation-vibration levels are calculated using coupled-channel methods that properly account for the coupling between the two electronic states. The resulting wave functions are analyzed and a new adiabatic approximation inc...

abstract in this work, the dry reforming of methane was studied using a corona and glow discharge plasma microreactors. a chemical kinetic model was developed to understand the reaction better. the modelization allowed prediction of the reactants conversion according to the energy transfer to the gas (p×τ). the β value is trait of the energy cost, whatever this value was leeser indicated better...

during the 1960s, the relatively new approaches like environmental warfare and intentional environmental deterioration came in to the global security and strategic literature. till now, through different conventional and unconventional wars, the governments have imposed intentional and unintentional adverse effects on the environment some of which are lasting for decades. the application of wea...

The kinetic of the heterogeneous chemical reaction of aluminum hydroxide and fluosilicic acid was studied. It was found that the diffusion of the reactants through the porous silica coating to the aluminum hydroxide surface and the interfacial chemical reaction between the diffusing reactant and aluminum hydroxide platelets control the overall reaction rate. These two phenomena were studied...