AbstractThe sd-version of the interacting boson model (IBM) is used to establish the shape phase transitional structure. A simplified Hamiltonian is used which is intermediate between the three dynamical symmetries of U(6), namely the spherical U(5), the prolate and obl أکثر
AbstractThe sd-version of the interacting boson model (IBM) is used to establish the shape phase transitional structure. A simplified Hamiltonian is used which is intermediate between the three dynamical symmetries of U(6), namely the spherical U(5), the prolate and oblate deformed SU(3) and the γdocumentclass[12pt]{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} egin{document}$$gamma $$end{document}-unstable O(6) limits. The potential energy surfaces (PESs) to the IBM Hamiltonian have been obtained using the intrinsic state formalism which introduces the shape variables βdocumentclass[12pt]{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} egin{document}$$eta $$end{document} and γdocumentclass[12pt]{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} egin{document}$$gamma $$end{document}. The Gadolinium (Gd) and Ruthenium (Ru) isotopic chains have been taken as examples in illustrating the U(5)–SU(3) and U(5)–O(6) shape phase transitions, respectively. We used the standard χ2documentclass[12pt]{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} egin{document}$$chi ^2$$end{document} test to get the IBM Hamiltonian parameters. The fit is performed by minimizing the χ2documentclass[12pt]{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} egin{document}$$chi ^2$$end{document} function for some selected experimental low-lying energy levels, the two neutron separation energies and B(E2) transition rates.
تفاصيل المقالة
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° MP أکثر
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 pan. Theenergy barrier for the decomposition path or nitremethane was found to be 87.8 kcal/mot net newlydetermined transition state. The nitromeihane to methyl nitrite bent bight was previously determined tohe the 70.5 kealimol. which is 17.3 kcal/mol less than nat of the nitromethane decomposition path repottedin WE won. Using these data it was possible for the first time to explain the experimentally observed pathof nitromethane decomposition
تفاصيل المقالة
This theoretical study investigated the oxidation reaction mechanism of acetonitrile as a volatileorganic compound by nitrogen trioxide in formation of secondary organic aerosol. The B3LYP level with 6-311++G (3df, 3pd) basis set was used to optimize geometries of react أکثر
This theoretical study investigated the oxidation reaction mechanism of acetonitrile as a volatileorganic compound by nitrogen trioxide in formation of secondary organic aerosol. The B3LYP level with 6-311++G (3df, 3pd) basis set was used to optimize geometries of reactants, products, and transition states. One product was obtained and the reaction pathway of the product was discussed and potential energy surface was plotted. The rate constant calculated at atmospheric pressure over the temperature range 300-2500 K. Finally formation of secondary organic aerosol has been discussed.
تفاصيل المقالة
This theoretical study investigated the oxidation reaction mechanism of acetonitrile as a volatileorganic compound by nitrogen trioxide in formation of secondary organic aerosol. The B3LYP level with 6-311++G (3df, 3pd) basis set was used to optimize geometries of react أکثر
This theoretical study investigated the oxidation reaction mechanism of acetonitrile as a volatileorganic compound by nitrogen trioxide in formation of secondary organic aerosol. The B3LYP level with 6-311++G (3df, 3pd) basis set was used to optimize geometries of reactants, products, and transition states. One product was obtained and the reaction pathway of the product was discussed and potential energy surface was plotted. The rate constant calculated at atmospheric pressure over the temperature range 300-2500 K. Finally formation of secondary organic aerosol has been discussed.
تفاصيل المقالة
سند
Sanad is a platform for managing Azad University publications
