Rotationally inelastic scattering of ND3with H2as a probe of the intermolecular potential energy surface

Ab initio potential-energy surface and rotationally inelastic integral cross sections of the Ar-CH4 complex

Ab initio study of the second virial coefficient protein — protein on the basis of intermolecular potential energy surface

Intermolecular potential energy surface (IPS) for protein — protein has been examined using RHF, DFT-B3LYPand MP2 levels of theory with 6-31G, 6-31G* basis sets. A number of basis sets were used in order to evaluatethe basis set effects, at all three levels of theory, basis sets has significant effects on the calculated potentialenergy curves (including position, depth and width of the potentia...

Scattering of hydrogen molecules from a reactive surface: Strong off-specular and rotationally inelastic diffraction

Six-dimensional quantum dynamical calculations of the scattering of H2 from a Pd (100) surface using a potential energy surface derived from density-functional theory calculations are presented. Due to the corrugation and anisotropy of the PES strong off-specular and rotationally inelastic diffraction is found. The dependence of the diffraction intensitities on the incident kinetic energy is cl...

the role of russia in transmission of energy from central asia and caucuses to european union

پس ازفروپاشی شوروی،رشد منابع نفت و گاز، آسیای میانه و قفقاز را در یک بازی ژئوپلتیکی انرژی قرار داده است. با در نظر گرفتن این منابع هیدروکربنی، این منطقه به یک میدانجنگ و رقابت تجاری برای بازی های ژئوپلتیکی قدرت های بزرگ جهانی تبدیل شده است. روسیه منطقه را به عنوان حیات خلوت خود تلقی نموده و علاقمند به حفظ حضورش می باشد تا همانند گذشته گاز طبیعی را به وسیله خط لوله مرکزی دریافت و به عنوان یک واس...

Rotationally inelastic scattering of methyl radicals with Ar and N2.

The rotationally inelastic scattering of methyl radical with Ar and N2 is examined at collision energies of 330 ± 25 cm(-1) and 425 ± 50 cm(-1), respectively. Differential cross sections (DCSs) were measured for different final n' rotational levels (up to n' = 5) of the methyl radicals, averaged over k' sub-levels, using a crossed molecular beam machine with velocity map imaging. For Ar as a co...