the potential energy hyper surfaces (fes) of the unimolecular rearrangements of a) nitromethane itei totrans acknitromethane b) nitrometharie (/) to methyl nitrite (3) and c) naromethane decomposition tomethyl and nitrogen dioxide were searched using the ab !nth° mp2 method. split valence 6-310(d.p) basisset was used for geometry optimizations, frequency and 1rc computations along each reaction...

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Quasiclassical trajectory studies have been performed for the reaction between an H ~or D! atom incident from the gas phase and a H ~or D! atom adsorbed onto a Cu~111! surface. Results from a density functional calculation of the interaction between H and a Cu~111! surface are used to construct a detailed potential energy surface which contains all six nuclear degrees of freedom. Impacts of the...

We present ‘BYTe’, a comprehensive ‘hot’ line list for the ro-vibrational transitions of ammonia, NH3, in its ground electronic state. This line list has been computed variationally using the program suite TROVE, a new spectroscopically determined potential energy surface and an ab initio dipole moment surface. BYTe, is designed to be used at all temperatures up to 1500 K. It comprises 1138 323...

in this paper the density and temperature dependencies of surface tension are investigated. using the lennard-jones (12,6), as an effective pair interaction potential, a linear expression is derived for isotherms of g /r2  versus r2 for some normal and chlorofluorocarbons (cfcs) fluids, where  is surface tension and r = 1/v is molar density. the linearity behavior of the derived equation is wel...

in this study, a method for determining the location and extent of myocardial infarction using body surface potential map data that is obtained from physionet challenge 2007 database has been suggested. this data is related to four patients with myocardial infarction that we used from two patients as training set to determine rules, and from two other patients for testing set and the conclusion...