نتایج جستجو برای: potential energy function

تعداد نتایج: 2692698  

Journal: :journal of physical & theoretical chemistry 2015
m. khaleghian g.r. ghashami

to get a mole of a gas, it is necessary to calculate the intermolecular interaction. theseintermolecular interactions can be depicted by drawing the potential energy of a pair molecule inrelation to the distance. the intermolecular potential energy surface in the mixtures of ch4-h2cogases from ab initio calculations has been explored. in ab initio calculations the basis setsuperposition error (...

2007

where r is the distance between covalently bonded atoms , a is the corresponding equilibrium distance, and ka is the spring constant. The equilibrium distance between atoms can be obtained from X-ray diffraction experiments or using ab initio quantum calculations. The spring constant can be determined using the results of infrared adsorption and Raman spectroscopy. The frequency of bond length ...

Journal: :ماشین های کشاورزی 0
مهرداد جلالوند حسین باخدا مرتضی الماسی

in order to restrain the potential of wind energy, the first step is to determine the wind energy potential. in this study the wind data was used from the three-hour frequency recording of 10-year period (2002-2011). to predict the occurrence probability of each wind speed, the two-parameter weibull function was used. the goodness of fit test by chi-square test showed that the wind speed distri...

G.R. Ghashami M. Khaleghian

To get a mole of a gas, it is necessary to calculate the intermolecular interaction. Theseintermolecular interactions can be depicted by drawing the potential energy of a pair molecule inrelation to the distance. The intermolecular potential energy surface in the mixtures of CH4-H2COgases from ab initio calculations has been explored. In ab initio calculations the basis setsuperposition error (...

1999
Rouslan V. Olkhov Sergey A. Nizkorodov Otto Dopfer

The infrared photodissociation spectrum of the degenerate asymmetric CH stretch (n3) vibration of the CH3 –He ionic complex has been recorded. The rotational structure and vibrational frequency of the observed transition are consistent with a p-bonded C3v cluster geometry where the He ligand is attached to the 2pz orbital of the central C atom of CH3 1 . The intermolecular bond in the ground vi...

Journal: :journal of agricultural science and technology 0
s. h. mosavi department of agricultural economics, faculty of agriculture, tarbiat modares university, tehran, islamic republic of iran. a. alipour department of agricultural economics, faculty of agriculture, tarbiat modares university, tehran, islamic republic of iran. n. shahvari department of agricultural economics, faculty of agriculture, tarbiat modares university, tehran, islamic republic of iran.

iran is one of the most energy-rich countries subsidizing energy carriers, especially in the agricultural sector, to the extent that the resulting growth is at the expense of the environment. this study tries to investigate the potential impacts of energy price reform on the agro-environment, based on the marginal abatement costs (macs) of emissions. firstly, the energy demand function of the a...

2000
Aurora Costales M. A. Blanco Ravindra Pandey J. M. Recio

Ab initio perturbed ion calculations were performed for the cubic, orthorhombic, hexagonal, and monoclinic phases of PbF2. A complete characterization of these phases was achieved in terms of the potential energy surfaces, the equations of state, and the phase-transition pressures. Thermal effects were included via a quasiharmonic nonempirical Debye model. The internal parameters of the unit ce...

Journal: :The Journal of chemical physics 2011
Laura Delgado-Tellez Álvaro Valdés Rita Prosmiti Pablo Villarreal Gerardo Delgado-Barrio

A theoretical study of the potential energy surface and bound states is performed for the ground state of the NeI(2) van der Waals (vdW) complex. The three-dimensional interaction energies are obtained from ab initio coupled-cluster, coupled-cluster single double (triple)/complete basis set, calculations using large basis sets, of quadruple- through quintuple-zeta quality, in conjunction with r...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه تبریز - دانشکده فیزیک 1388

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