scholarly journals B-spline one-center method for molecular Hartree-Fock calculations

2013 ◽  
Vol 114 (7) ◽  
pp. 441-448 ◽  
Author(s):  
Shi-Lin Hu ◽  
Zeng-Xiu Zhao ◽  
Ting-Yun Shi
Keyword(s):  
B Spline ◽  
Hartree Fock

scholarly journals DBSR_HF: A B-spline Dirac–Hartree–Fock program

2016 ◽  
Vol 202 ◽  
pp. 287-303 ◽  
Author(s):  
Oleg Zatsarinny ◽  
Charlotte Froese Fischer
Keyword(s):  
B Spline ◽  
Hartree Fock

ANALYSIS OF ALKALINE ATOMS IN ELLIPTIC STATES

2004 ◽  
Vol 18 (03) ◽  
pp. 349-356
Author(s):  
YUNG-SHENG HUANG ◽  
FANG-LING CHANG ◽  
SY-SANG LIAW
Keyword(s):  
Hydrogen Atom ◽  
Elliptic Orbit ◽  
Spline Method ◽  
B Spline ◽  
Hartree Fock ◽  
The Core ◽  
Physical Quantities

This paper presents the coherent elliptic states (CES) of alkaline constructed from the spherical Rydberg wavefunctions generated by the B-spline method associated with Hartree–Fock approximation. To construct the elliptic orbit for alkaline is not straightforward. The core effect plays an important role for the formation of elliptic states especially in higher and lower eccentricity. When the eccentricity is not large (i.e. e=0.6), the physical quantities of CES of alkaline atoms can be theoretically calculated by the replacement with hydrogen atom.

A B-spline Hartree–Fock program

2011 ◽  
Vol 182 (6) ◽  
pp. 1315-1326 ◽  
Author(s):  
Charlotte Froese Fischer
Keyword(s):  
B Spline ◽  
Hartree Fock

scholarly journals Electron Impact Excitation of S III: An Assessment

Atoms ◽  
2019 ◽  
Vol 7 (3) ◽  
pp. 78
Author(s):  
Kanti M. Aggarwal
Keyword(s):  
Electron Impact ◽  
Energy Levels ◽  
Impact Excitation ◽  
Electron Impact Excitation ◽  
R Matrix ◽  
B Spline ◽  
Hartree Fock ◽  
Effective Collision

In a recent paper, Tayal et al. (Astrophys. J. Suppl. 2019, 242, 9) reported results for energy levels, radiative rates (A-values), and effective collision strengths ( Υ ) for transitions among the 198 levels of Si-like S III. For the calculations, they adopted the multi-configuration Hartree–Fock (MCHF) code for the energy levels and A-values and the B-spline R-matrix (BSR) code for Υ . Their reported results appear to be accurate for energy levels and A-values, but not for Υ . Through our independent calculations by adopting the flexible atomic code (FAC), we demonstrate that their reported results for Υ are underestimated, by up to a factor of two, and at all temperatures, particularly for the allowed transitions, but some forbidden ones as well. Additionally, for transitions involving the higher levels, the behaviour of their Υ results is not correct.

QUANTUM ELLIPTIC STATES OF ALKALINE ATOMS

2001 ◽  
Vol 15 (30) ◽  
pp. 1467-1473 ◽  
Author(s):  
YUNG-SHENG HUANG ◽  
SY-SANG LIAW
Keyword(s):  
Finite Basis ◽  
Quantum Defect ◽  
Previous Calculation ◽  
B Spline ◽  
Hartree Fock ◽  
The Core ◽  
Basis Method ◽  
Quantum Defect Theory

We generate the Hartree–Fock Rydberg wavefunctions of alkaline atoms using the/break B-spline finite basis method and then construct the coherent elliptic states from these spherical wavefunctions. We calculate the lifetimes of the elliptic states as a function of the eccentricities. The results are consistent with previous calculation using the quantum defect theory. The core effects play an important role for the elliptic states of high eccentricities.

Study of charge transfer in FeTi

1983 ◽  
Vol 41 ◽  
pp. 296-297
Author(s):  
J. Taft∅
Keyword(s):  
Charge Transfer ◽  
Charge Distribution ◽  
Electron Scattering ◽  
Periodic System ◽  
Electron Distribution ◽  
Scattering Amplitude ◽  
Transition Elements ◽  
Hartree Fock ◽  
Cscl Structure ◽  
The Right

It is well known that for reflections corresponding to large interplanar spacings (i.e., sin θ/λ small), the electron scattering amplitude, f, is sensitive to the ionicity and to the charge distribution around the atoms. We have used this in order to obtain information about the charge distribution in FeTi, which is a candidate for storage of hydrogen. Our goal is to study the changes in electron distribution in the presence of hydrogen, and also the ionicity of hydrogen in metals, but so far our study has been limited to pure FeTi. FeTi has the CsCl structure and thus Fe and Ti scatter with a phase difference of π into the 100-ref lections. Because Fe (Z = 26) is higher in the periodic system than Ti (Z = 22), an immediate “guess” would be that Fe has a larger scattering amplitude than Ti. However, relativistic Hartree-Fock calculations show that the opposite is the case for the 100-reflection. An explanation for this may be sought in the stronger localization of the d-electrons of the first row transition elements when moving to the right in the periodic table. The tabulated difference between fTi (100) and ffe (100) is small, however, and based on the values of the scattering amplitude for isolated atoms, the kinematical intensity of the 100-reflection is only 5.10-4 of the intensity of the 200-reflection.

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