The isotropic Compton profile of lithium fluoride has been deduced from Compton scattering measurements on poly crystalline sample at gamma ray source energy of 662 keV. Here we report the experimental and theoretical Compton profile of lithium fluoride. We calculated directional Compton profile and their anisotropic effect using self-consistent Hatree-Fock wave functions employed on the linear...

Hartree-Fock ~HF! and density functional theory calculations indicate that a ~4,0! carbon nanotube ~CNT! of sub-0.4-nm diameter is stable and its heat of formation is close to that of the stable C36 (D6h). Semiempirical molecular-orbital calculation shows that such narrow tubular structure is more stable than the corresponding opened fragment in the innermost zone of a large CNT. Simulated TEM ...

The performance of a recently introduced hybrid of density functional theory and Hartree-Fock theory, the B-LYP/HF procedure, has been examined with a variety of basis sets. We have found that even the relatively small 6-31G* basis set yields atomization energies, ionization potentials and proton affinities whose mean absolute error, compared with a large body of accurate experimental data, is ...

A method to visualize many-body correlations using the information of full wave function is presented. The set nucleon coordinates which maximizes square function, that is, most probable spatial configuration nucleons, visualized. applied Hartree-Fock (HF) and HF+BCS functions $p$- $sd$-shell $N=Z$ even-even nuclei analyze in those systems. It found there are $\alpha$-cluster-like four-body alr...

Showdomycin is a naturally maleimide antitumor antibiotic of the C-nucleoside, it inhibits the nucleic acid synthesis in bacteria. Conformational analysis and geometry optimization of showdomycin was performed according to the Hartree-Fock (HF) calculation method by ArgusLab 4.0.1 software. The minimum potential energy is calculated by geometry convergence function by ArgusLab software. The mos...

Sumanene is a synthesized circulene molecule, with formula: 6:(5,6)3. We propose here units for periodic P-type surface networks, based on their stability, evaluated at the Hartree-Fock HF level of theory. Design of the yet hypothetical lattices was performed by using operations on maps, as provided by CVNET and Nano Studio software. The topology of the network was characterized by Omega polyno...

We present a new density functional called M06-HF. The new functional has full Hartree-Fock exchange, and therefore it eliminates self-exchange interactions at long range. This leads to good performance in TDDFT calculations of both Rydberg and charge-transfer states. In addition, the functional satisfies the uniform electron gas limit, and it is better than the popular B3LYP functional, on ave...

Systematic studies of isotopic chains including nuclides from the proton to the neutron dripline are an ideal testing ground for nuclear structure theory. Results of Hartree{Fock calculations for magnesium and tin isotopes are discussed. Ground states and the multipole response of superheavy nuclei are investigated with HF and RPA calculations. Exploratory calculations for single nucleon transf...

The Thouless instability conditions in the binuclear iron complex 1 have been investigated by means of a semiempirical INDO approach. The behaviour of the restricted Hartree-Fock (HF) wave function with respect to singlet, non-singlet and complex variations of the orbitals is studied. The existence of a spin decoupled solution near the diamagnetic closed shell groundstate is demonstrated. The n...

We approximate the double Λ hypernuclei by systems composed by two interacting Λ’s moving in the mean field potential created by the nuclear cores. The Λ-core potentials are adjusted to reproduce the binding energies of the corresponding single Λ hypernuclei [1]. A σ-ω meson exchange potential [2] is used for the Λ-Λ interaction. We apply both the Hartree-Fock (HF) and variational approximation...