نتایج جستجو برای: hartree fock method

تعداد نتایج: 1636326  

2015
G. Auger J. E. Bastin E. Bouchez

The odd-Z isotope Lr and its daughter Md and grand-daughter Es were studied in two experiments performed at GANIL and the University of Jyväskylä. The Lr nuclei were produced using the cold fusion-evaporation reaction Bi(Ca,2n)Lr at a bombarding energy of 217 MeV. The singleparticle structure and decay properties were investigated using α, γ and electron spectroscopy. The groundstate spin and p...

2005
L. G. Cao U. Lombardo C. W. Shen Nguyen Van Giai

A Skyrme-like effective interaction is built up from the equation of state of nuclear matter. The latter is calculated in the framework of the Brueckner-Hartree-Fock approximation with two and three body forces. A complete Skyrme parametrization requires a fit of the neutron and proton effective masses and also the Landau parameters. The new parametrization is probed on the properties of a set ...

2012
George Maroulis

All independent components of all electric polarizability and hyperpolarizability tensors up to the fourth rank have been calculated near the Hartree-Fock limit for L i2(l a 2 l a l 2 a l , X l 27+). Many of the molecular properties reported in this paper appear for the first time in the literature. Our values for the isotropic components of the C, B and y hyperpolarizabilities are 1487 e2 öo E...

2008
Mahmoud A. Hasan James P. Vary Petr Navrátil

The spherical Hartree-Fock approximation is applied to the ab initio no-core shell model, with a realistic effective nucleon-nucleon interaction in order to investigate the range of its utility. Hartree-Fock results for binding energies, one-body density distributions and occupation probabilities are compared with results from exact diagonalization in similar model spaces. We show that this mea...

2014
P. D. Stevenson C. I. Pardi

We motivate and summarise some recent results in the application of formally exact boundary conditions in nuclear time-dependent Hartree-Fock calculations, making use of Laplace transformations to calculate the values of the wave functions at the boundaries. We have realised the method in the case of giant monopole resonances of spherically-symmetric nuclei, and present strength functions of 16...

2009
Arnau Rios Isaac Vidaña

A systematic study of the microscopic and thermodynamical properties of pure neutron matter at finite temperature within the self-consistent Green’s-function approach is performed. The model dependence of these results is analyzed by both comparing the results obtained with two different microscopic interactions, the CD Bonn and the Argonne V18 potentials, and by analyzing the results obtained ...

1997
L. Engvik

We study the symmetry energy in infinite nuclear matter employing a nonrelativistic Brueckner-Hartree-Fock approach and using various new nucleonnucleon (NN) potentials, which fit np and pp scattering data very accurately. The potential models we employ are the recent versions of the Nijmegen group, Nijm-I, Nijm-II and Reid93, the Argonne V18 potential and the CD-Bonn potential. All these poten...

2002
K. Yabana

We present that a linear response theory in the continuum can be easily formulated with Absorbing Boundary Condition (ABC). The theory is capable of describing continuum spectra and dynamical correlations. Application of the ABC does not require the spherical symmetry and the method is suitable for mesh representation in the real coordinate space. Isovector giant dipole resonances in beryllium ...

Journal: :journal of physical & theoretical chemistry 2005
d.m boghaei a. bagheri

the interaction of dopamine and cysteine for formation of 5-s-cysteinyldopamine are investigated at thehartree-fock level theory. the structural and vibrational properties of 5-s-cysteinyldopamine are studiedat level of hf/6-31g*.interaction energy ( ae) is calculated -771.6923 kcal/mol rotational energy andthermodynamic parameters around two bond have been determined using hf/3-21g. changes of...

2012
Wolfhard Koch

Focusing on relative stabilities of electronic states with different spin multiplicities of polyatomic molecules, a simplified unrestricted Hartree-Fock (SUHF) procedure is described. Using different orbitals for different spins (DODS), electron correlation effects of both closed-shell and open-shell systems are expected to be taken into account in the simplest way. While working within a symme...

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