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دسترسی آزاد مقاله
1 - Evolution of shapes in even–even nuclei using the standard interacting boson model
Ali M. Khalaf Mahmoud M. TahaAbstractThe 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 چکیده کاملAbstractThe 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. پرونده مقاله -
دسترسی آزاد مقاله
2 - Energy Study at Different Temperatures for Active Site of Azurin in Water, Ethanol, Methanol and Gas Phase by Monte Carlo Simulations
K. Shahanipour T. Nejad SatariThe interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by t چکیده کاملThe interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by the Monte Carlo simulation. In this paper we present quantitative results of Monte Carlo calculations of potential energies of active site of azurin in water, ethanol, methanol and gas phase at three temperatures 300, 305,310 K. According to the obtained results, the potential energy of active site conformation is decreased quickly in water and the greater stability in this study is related to at.er and then methanol. It has been found that in different solsent media the highest potential energy value and then the least stability correspond to ethanol and also through increasing the dielectric constant of solvent the structural energy values decreased. Thus, the protein environment, which is often aqueous. aftects the structure. folding dynamic and stability, and, therefore, the functionality of globular proteins. In fact, solvent-protein interactions, together with the interactions between residues in the protein matrix, facilitate the folding process and establishment of intermolecular interactions with other complex systems Furthermore, to be properly folded and fully functional, a protein requires a minimum lesel of hydration. پرونده مقاله -
دسترسی آزاد مقاله
3 - A New Modification of Morse Potential Energy Function
F. Naderi M. Yari F. Mollaamin A.R. Ilkhani M. Khaleghian M. Monajjemi N. KhodayariInteraction of meso — tetrakis (p-sulphonato phenyl) porphyrin (hereafter abbreviated to TSPP)with Na+ has been examined using HF level of theory with 6-31G* basis set. Counterpoise (CP)correction has been used to show the extent of the basis set superposition err چکیده کاملInteraction of meso — tetrakis (p-sulphonato phenyl) porphyrin (hereafter abbreviated to TSPP)with Na+ has been examined using HF level of theory with 6-31G* basis set. Counterpoise (CP)correction has been used to show the extent of the basis set superposition error (BSSE) on thepotential energy curves. The numbers of Na+ have a significant effect on the calculated potentialenergy curve (including position, depth, and width of the potential well). پرونده مقاله -
دسترسی آزاد مقاله
4 - Nitromethane - Methyl Nitrite Rearrangement: The Seising of Discrepancy between Theory and Experiment
Jamshid NajafpourThe 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 چکیده کاملThe 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 پرونده مقاله -
دسترسی آزاد مقاله
5 - محاسبهی پارامترهای انتقالات تابشی برای نوارهای سیستم B^3 ∏_g-A^3 ∑_u^+ مولکول N_2 و سیستمهای 〖A^2∏〗_u-X^2 ∑_g^+ ، B^2 ∑_u^+- X^2 ∑_g^+ ، B^2 ∑_u^+-A^2 ∏_u یون مولکولی N_2^+
فرزانه سادات قالیشورانی مهساسادات میرعلینقی محسن شعبانیشکل دقیق منحنی انرژی پتانسیل برای هر مولکول دواتمی، اختصاصی و منحصربه آن مولکول است. تاکنون، یک تابع پتانسیل عمومی که در تمام حالتهای الکترونی مقید تمام مولکولهای دواتمی نمایش خوبی داشته باشد، ارائه نشده است. در این پژوهش، برخی توابع پتانسیل تجربی نظیر مورس، فراست - چکیده کاملشکل دقیق منحنی انرژی پتانسیل برای هر مولکول دواتمی، اختصاصی و منحصربه آن مولکول است. تاکنون، یک تابع پتانسیل عمومی که در تمام حالتهای الکترونی مقید تمام مولکولهای دواتمی نمایش خوبی داشته باشد، ارائه نشده است. در این پژوهش، برخی توابع پتانسیل تجربی نظیر مورس، فراست - موسولین، وی- هوا، و هولبرت - هرشفلر تشکیل و برای حل معادلاتشرودینگر-هستهای حالتهای الکترونی مختلف مولکولهای N_2 و N_2^+ بهکار برده میشود. برنامهی رایانهای Level که بر اساس الگوریتم کولی- نیومروف و با زبان برنامهنویسی فرترن نوشته شده است، برای انجام محاسبات مورد استفاده قرار میگیرد. با مقایسه-ی انرژیهای ارتعاشی به دست آمده برای حالتهای الکترونی X^1 ∑_g^+ ، A^3 ∑_u^+ ، و "B" ^"3" "∏" _"g" مولکول N_2 و X^2 ∑_g^+، A^2 ∏_u، وB^2 ∑_u^+ یون مولکول N_2^+ با مقادیر تجربی متناظرشان میزان دقت توابع پتانسیل و نیز درصد انحراف آنها از مقادیر پتانسیل واقعی RKR تعیین میشود. همچنین، پارامترهای تابشی مانند اعداد موجی جهش و ضرایب فرانک - کوندون برای نوار سیستمهای B^3 ∏_g-A^3 ∑_u^+ مولکول N_2 و نوارهای سیستمهای A2∏_u-X^2 ∑_g^+ ، B^2 ∑_u^+- X^2 ∑_g^+ ، B^2 ∑_u^+-A^2 ∏_u یون مولکولی N_2^+ محاسبه و با دادههای پتانسیل RKR مقایسه میشود. پرونده مقاله -
دسترسی آزاد مقاله
6 - Theoretical study of oxidation of acetonitrile with nitrogen trioxide and formation of secondary organic aerosol
Morteza Alihosseini Morteza vahedpour Mahsa YousefianThis 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 چکیده کاملThis 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. پرونده مقاله -
دسترسی آزاد مقاله
7 - Theoretical study of oxidation of acetonitrile with nitrogen trioxide and formation of secondary organic aerosol
Morteza Alihosseini Morteza vahedpour Mahsa YousefianThis 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 چکیده کاملThis 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. پرونده مقاله -
دسترسی آزاد مقاله
8 - Determination of e ω , e e x ω , e B , and e α using potential energy functions for heteronuclear diatomic molecules via spreadsheet program
Saleh BagheriIn order to represent the potential energy function over the whole range of R, many potentialenergy functions have been proposed. In the present paper, we employ many potential energyfunctions, to use Numerov method for solving the nuclear Schrödinger equation for چکیده کاملIn order to represent the potential energy function over the whole range of R, many potentialenergy functions have been proposed. In the present paper, we employ many potential energyfunctions, to use Numerov method for solving the nuclear Schrödinger equation for the IFmolecule, as an example of a heteronuclear diatomic molecules. Then we determine thespectroscopic constants eω , e e x ω , e B , and eα of the IF molecule from vibrational and vibrationrotationlevels obtained from solution of the nuclear Schrödinger equation. Finally, bycomparison of obtained values with the experimental ones, their accuracy rate is determined aswell as their deviation percentages from experimental values. پرونده مقاله
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