Hartree–Fock calculation for the electronic structure of H+3 using numerically optimized orbitals

2001 ◽  
Vol 79 (2-3) ◽  
pp. 673-679
Author(s):  
J D Talman
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Equilateral Triangle ◽  
Wave Functions ◽  
Equilibrium Geometry ◽  
Molecular Ion ◽  
Interatomic Spacing ◽  
Hartree Fock ◽  
Gaussian Orbitals

The Hartree–Fock wave functions for the ground state of the H2 molecule and the H+3 molecular ion are computed using radial orbitals that are numerically optimized. It is shown that these orbitals yield results comparable in accuracy to those obtained using much larger bases of Gaussian orbitals. As in previous calculations, the equilibrium geometry for H+3 is found to be that of an equilateral triangle, with an interatomic spacing of 1.64a0. PACS No.: 13.15+q

The Electronic Structure of Closed Shell Metallocenes in the Ground State and in the Cationic Hole-States

1982 ◽  
Vol 37 (10) ◽  
pp. 1193-1204 ◽  
Author(s):  
Michael C. Böhm
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Transition Metal Complexes ◽  
Ground State ◽  
Function Method ◽  
Closed Shell ◽  
Wave Functions ◽  
Computational Framework ◽  
General Rules ◽  
Reorganization Energies

The electronic structure of tne closed shell metallocenes bis(π-cyclopentadienyl)magnesium (1), bisbenzene chromium (2), ferrocene (3) and cyclopentadienyl benzene manganese (4) has been studied in the ground state as well as in the low-lying cationic states. The computational framework is a semiempirical INDO Hamiltonian, the theoretical framework for the investigation of the cationic hole-states is the Green's function method. The calculated ionization energies are compared with the photoelectron (PE) spectra of the four closed shell metallocenes. The interrelation between theoretically determined reorganization energies and the localization properties of the orbital wave functions or the nature of the transition metal center is analyzed. General rules concerning the validity of Koopman's theorem in transition metal complexes are formulated.

Inelastic Scattering of High Energy Electrons by Helium

1973 ◽  
Vol 51 (3) ◽  
pp. 311-315 ◽  
Author(s):  
S. P. Ojha ◽  
P. Tiwari ◽  
D. K. Rai
Keyword(s):  
Ground State ◽  
High Energy ◽  
Wave Functions ◽  
Oscillator Strengths ◽  
Final States ◽  
Interaction Type ◽  
Hartree Fock ◽  
High Energy Electrons ◽  
Approximate Wave ◽  
Accurate Wave

Generalized oscillator strengths and the cross section for excitation of helium by electron impact have been calculated in the Born approximation. Transitions from the ground state to the n1P (n = 2 and 3) states have been considered. Highly accurate wave functions of the Hartree–Fock and "configuration–interaction" type have been used to represent the ground state. Approximate wave functions due to Messmer have been employed for the final states. The results are compared with other calculations and with experiment.

Coherent X-ray Scattering Factors for Various Configurations of Lanthanides and Their Positive Ions

1975 ◽  
Vol 53 (1) ◽  
pp. 93-96 ◽  
Author(s):  
Robert Benesch ◽  
K. M. S. Saxena
Keyword(s):  
Ground State ◽  
Wave Functions ◽  
X Ray ◽  
Hartree Fock ◽  
Positive Ions ◽  
X Ray Scattering ◽  
Scattering Factor ◽  
Ray Scattering

Coherent X-ray scattering factors have been computed from numerical Hartree–Fock wave functions for the neutral lanthanides and for their single-, double-, and triple-positive ions having the most commonly occurring 6sm4fn ground state configurations. For small scattering angles, the scattering factors for the ions vary among the various configurations. At large scattering angles all configurations for a given ion yield similar values for the scattering factor.

ON THE STABILITY OF PROJECTION AFTER VARIATION SOLUTIONS

2004 ◽  
Vol 13 (01) ◽  
pp. 165-168 ◽  
Author(s):  
T. R. RODRÍGUEZ ◽  
J. L. EGIDO ◽  
L. M. ROBLEDO ◽  
R. R. RODRÍGUEZ-GUZMÁN
Keyword(s):  
Angular Momentum ◽  
Ground State ◽  
Quadrupole Deformation ◽  
Wave Functions ◽  
Degree Of Freedom ◽  
Angular Momentum Projection ◽  
Hartree Fock ◽  
The Stability ◽  
Relevant Degree ◽  
Stability Of The Solution

We have performed angular momentum projection with double-constrained Hartree-Fock-Bogoliubov wave functions with the Gogny interaction for the 32 Mg . We show that the more relevant degree of freedom is the quadrupole deformation. Minima of the ground state obtained in single-constrained calculations with this operator are hardly modified in double-constrained calculations insuring thereby the stability of the solution.

DIFFUSION MONTE CARLO STUDY OF GROUND STATE PROPERTIES OF QUANTUM DOTS

2001 ◽  
Vol 15 (10n11) ◽  
pp. 1443-1446 ◽  
Author(s):  
FRANCESCO PEDERIVA
Keyword(s):  
Quantum Dots ◽  
Monte Carlo ◽  
Ground State ◽  
Monte Carlo Study ◽  
Wave Functions ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Diffusion Monte Carlo ◽  
Hartree Fock ◽  
Parabolic Quantum Dot

We present the results of Diffusion Monte Carlo (DMC) calculations based on accurate multiconfiguration wave functions for N electrons (N≤13) confined to a parabolic quantum dot. The density and correlation energies have been computed and compared with the predictions of local spin density approximation theory (LSDA). We also computed the addition energy a function of the number of electrons in the dot, and compared them with the results of LSDA and Hartree Fock calculations. DMC results show a behavior qualitatively closer to the result of recent capacitance experiments.

Resonating UHF Study on Electron Correlation in a Ground State of Two Electrons Confined in 2D Quantum Dot

2012 ◽  
Vol 1423 ◽  
Author(s):  
Takuma Okunishi ◽  
Kyozaburo Takeda
Keyword(s):  
Quantum Dot ◽  
Electron Correlation ◽  
Ground State ◽  
Electron State ◽  
Wave Functions ◽  
Electron Wave ◽  
Temporal Fluctuation ◽  
Semiconductor Quantum Dot ◽  
Hartree Fock ◽  
Reference Description

ABSTRACTWe theoretically study the spatial and temporal fluctuation of two electrons confined in a semiconductor quantum dot (QD). Eigenstates are determined by the resonating unrestricted Hartree-Fock (res-UHF) approach in order to take into account the electron correlation via the configuration interaction (CI). The time-dependent (TD) wave function is, then, expanded by the UHF solutions, and the CI treatment is combined with the TD Schrödinger equation (TD-CI). The present TD-CI approach has an advantage to study how the electron correlation fluctuates the multi-electron state spatially and/or temporally through the multi-reference description of many-electron wave functions.

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.

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