Gaussian- and Slater-type bases for ground and certain low-lying excited states of positive and negative ions of the atoms H through Xe based on the generator coordinate Hartree–Fock method

1996 ◽  
Vol 74 (8) ◽  
pp. 1526-1534 ◽  
Author(s):  
A.B.F. da Silva ◽  
M. Trsic
Keyword(s):  
Excited States ◽  
Negative Ions ◽  
Weight Functions ◽  
Slater Type ◽  
Atomic Ions ◽  
Hartree Fock ◽  
Gaussian Type ◽  
Positive Ions ◽  
Generator Coordinate

We applied a discretized version of the generator coordinate Hartree–Fock (GCHF) method to generate Gaussian- and Slater-type functions for mono positive and mono negative ions of the atoms H through Xe. The basis sizes for Slater-type functions are (12s, 10p, 10d) for positive ions, and (13s, 11p, 10d) for negative ions. In the case of Gaussian-type functions the bases are (18s, 12p, 11d) for both positive and negative species. Ground and excited state Hartree–Fock energies are calculated with these bases and the results compared with the best atom-optimized calculations and numerical HF results available. A discussion on the role of weight functions in the evaluation of electronic energies emphasizes the integral character of the GCHF method. Key words: Slater-type bases, Gaussian-type bases, generator coordinate Hartree–Fock, atomic ions.

Electronic Structure of the Transition Elements

1973 ◽  
Vol 51 (6) ◽  
pp. 644-647
Author(s):  
K. M. S. Saxena ◽  
S. Fraga
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
Ground State ◽  
Ground States ◽  
Negative Ions ◽  
State Function ◽  
Transition Elements ◽  
Hartree Fock ◽  
Positive Ions ◽  
Single Set

Numerical Hartree–Fock functions have been determined for the ground states and first excited states of the configurations 3dN4s0 and 3dN4s2 for the negative ions, neutral atoms, and first four positive ions of all the transition elements. The validity of the approximation, embodied in the use of a single set of parameters determined from the ground state function of a configuration for the prediction of the spectroscopic levels arising from it, has been examined in detail in the case of Fe I, 3d64s2, where independent calculations have been carried out for all the excited states.

Microscopic description of the fusion excitation function of 32,36S+90,94,96Zr

2020 ◽  
Vol 29 (07) ◽  
pp. 2050046
Author(s):  
M. Rashdan ◽  
T. A. Abdel-Karim
Keyword(s):  
Excitation Function ◽  
Excited States ◽  
Density Functional ◽  
Neutron Density ◽  
Energy Density Functional ◽  
Hartree Fock ◽  
Density Distributions ◽  
Text Interaction ◽  
Good Agreement

The fusion excitation function for the systems [Formula: see text]S+[Formula: see text]Zr is investigated using a microscopic internuclear potential derived from Skyrme energy density functional. The inputs in this approach are the proton and neutron density distributions of the interacting nuclei, which are derived from Skyrme–Hartree–Fock calculations. The SkM[Formula: see text] interaction is used in the calculation of the nuclear densities as well as the internuclear potential. The coupling to low lying inelastic excited states of target and projectile is considered. The role of the neutron transfer is discussed, where it is considered through the CCFULL model calculation. A good agreement with the experimental data is obtained without adjustable parameters.

The role of negative ions on the Jeans instability in a complex plasma in the presence of nonthermal positive ions

2006 ◽  
Vol 13 (10) ◽  
pp. 102904 ◽  
Author(s):  
Banamali Roy ◽  
Susmita Sarkar ◽  
Manoranjan Khan ◽  
M. R. Gupta
Keyword(s):  
Negative Ions ◽  
Complex Plasma ◽  
Positive Ions ◽  
Jeans Instability

Slater–Condon parameters for the transition elements, evaluated from analytical Hartree–Fock functions

1968 ◽  
Vol 46 (19) ◽  
pp. 2228-2229
Author(s):  
Carolyn Fisk ◽  
Serafin Fraga
Keyword(s):  
Negative Ions ◽  
Neutral Atoms ◽  
Transition Elements ◽  
Hartree Fock ◽  
Positive Ions

The Slater–Condon integrals for the positive ions, neutral atoms, and negative ions from Sc to Zn have been evaluated from analytical Hartree–Fock functions.

scholarly journals Orientational instability of the director in a nematic cell caused by electro-induced anchoring modification

2021 ◽  
Vol 24 (1) ◽  
pp. 13601
Author(s):  
O.S. Tarnavskyy ◽  
M.F. Ledney
Keyword(s):  
Liquid Crystal ◽  
Negative Ions ◽  
The Other ◽  
Cell Surfaces ◽  
Positive Ions ◽  
Threshold Voltages ◽  
A Cell ◽  
Director Reorientation ◽  
Orientational Transitions

We theoretically investigate the threshold for the director reorientation from the homeotropic state to the hybrid homeotropic-planar state and vice versa in a cell filled with a flexoelectric nematic liquid crystal (NLC) subjected to an electric field. The liquid crystal is doped by a CTAB-like substance, a part of molecules of which dissociates into positive and negative ions. The anchoring on one of the cell surfaces is assumed to be strong and homeotropic, while the other surface can adsorb positive ions which play the role of an orienting surfactant for NLC molecules on this surface. At certain voltages, the orientational transitions in the bulk of the NLC are possible due to the changing conditions for the director on the adsorbing surface. We calculate respective threshold voltages as functions of anchoring parameters. The existence of the critical values of these parameters, beyond which the orientational transitions do not take place, is established.

scholarly journals Characterisation of corona-generated ions used in a Neutral cluster and Air Ion Spectrometer (NAIS)

2011 ◽  
Vol 4 (2) ◽  
pp. 2099-2125 ◽  
Author(s):  
H. E. Manninen ◽  
A. Franchin ◽  
S. Schobesberger ◽  
A. Hirsikko ◽  
J. Hakala ◽  
...  
Keyword(s):  
Detection Limit ◽  
Size Range ◽  
Negative Ions ◽  
Neutral Cluster ◽  
Differential Mobility ◽  
Size Spectra ◽  
Mixing Ratios ◽  
Positive Ions ◽  
Concentration Of Ions

Abstract. We characterized size and chemical composition of ions generated by a corona-needle charger of a Neutral cluster and Air Ion Spectrometer (NAIS) by using a high resolution differential mobility analyzer and a time-of-flight mass spectrometer. Our study is crucial to verify the role of corona-generated ions in the particle size spectra measured with the NAIS, in which a corona charger is used to charge aerosol particles down to the size range overlapping with the size of generated ions. The size and concentration of ions produced by the corona discharging process depend both on corona voltage and on properties and composition of carrier gas. Negative ions were <1.6 nm (0.8 cm2 V−1 s−1 in mobility) in all tested gas mixtures (nitrogen, air with variable mixing ratios of water vapour), whereas positive ions were <1.7 nm (0.7 cm2 V−1 s−1. Electrical filtering of the corona-generated ions and not removing all charged particles plays an important role in determining the lowest detection limit. Based on our experiments, the lowest detection limit for the NAIS in the particle mode is between 2 and 3 nm.

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