Calculation of the electron quadrupole moment of the hydrogen molecule by double perturbation theory, using the nonsymmeterized zeroth approximation

1974 ◽  
Vol 10 (3) ◽  
pp. 289-291
Author(s):  
A. V. Gur'yanov ◽  
T. K. Rebane
Keyword(s):  
Perturbation Theory ◽  
Quadrupole Moment ◽  
Hydrogen Molecule ◽  
Zeroth Approximation

scholarly journals Rovibrational energy levels of the hydrogen molecule through nonadiabatic perturbation theory

2019 ◽  
Vol 100 (3) ◽  
Author(s):  
Jacek Komasa ◽  
Mariusz Puchalski ◽  
Paweł Czachorowski ◽  
Grzegorz Łach ◽  
Krzysztof Pachucki
Keyword(s):  
Perturbation Theory ◽  
Hydrogen Molecule ◽  
Energy Levels

APPROXIMATE MOLECULAR ORBITALS: IV. THE 3dδg AND 4fδu STATES OF H2+

1967 ◽  
Vol 45 (8) ◽  
pp. 2533-2542 ◽  
Author(s):  
M. Cohen ◽  
R. P. McEachran ◽  
Sheila D. McPhee
Keyword(s):  
Perturbation Theory ◽  
Variational Methods ◽  
Excellent Agreement ◽  
Hydrogen Molecule ◽  
Wave Functions ◽  
Simple Criterion ◽  
Wide Range ◽  
Approximate Wave ◽  
Exact Calculations ◽  
Schrödinger Perturbation

Properties of the lowest even and odd δ states of the hydrogen molecule–ion have been calculated using approximate wave functions. These were derived using a combination of Rayleigh–Schrödinger perturbation theory and variational methods, which have been applied previously to calculate the corresponding wave functions of the lowest σ and π states. Our total molecular energies are in excellent agreement with the recent exact calculations of Hunter and Pritchard (1967). A simple criterion is suggested for judging the accuracy of the approximate orbitals, which indicates that all the molecular properties calculated will be accurate over a wide range of internuclear separations.

On the Quadrupole Moment of the Hydrogen Molecule

1967 ◽  
Vol 46 (8) ◽  
pp. 2944-2950 ◽  
Author(s):  
G. Karl ◽  
J. D. Poll
Keyword(s):  
Quadrupole Moment ◽  
Hydrogen Molecule

scholarly journals THEORETICAL STUDYING EXCITED STATES SPECTRUM OF THE YTTERBIUM WITHIN THE OPTIMIZED RELATIVISTIC MANY-BODY PERTURBATION THEORY

2021 ◽  
pp. 118-125
Author(s):  
V. Ternovsky ◽  
A. Svinarenko ◽  
Yu. Dubrovskaya
Keyword(s):  
Perturbation Theory ◽  
Excited States ◽  
Theoretical Data ◽  
Zeroth Approximation ◽  
Relativistic Energy ◽  
Many Body ◽  
Hartree Fock ◽  
Ytterbium Atom ◽  
Many Body Perturbation Theory ◽  
Experimental Values

Theoretical studying spectrum of the excited states for the ytterbium atom is carried out within the relativistic many-body perturbation theory with ab initio zeroth approximation and generalized relativistic energy approach.  The zeroth approximation of the relativistic perturbation theory is provided by the optimized Dirac-Kohn-Sham ones. Optimization has been fulfilled by means of introduction of the parameter to the Kohn-Sham exchange potentials and further minimization of the gauge-non-invariant contributions into radiation width of atomic levels with using relativistic orbital set, generated by the corresponding zeroth approximation Hamiltonian. The obtained theoretical data on energies E and widths W of the ytterbium excited states are compared with alternative theoretical results (the Dirac-Fock, relativistic Hartree-Fock, perturbation  theories) and available experimental data. Analysis shows that the theoretical and experimental values ​​of energies are in good agreement with each other, however, the values ​​of widths differ significantly. In our opinion, this fact is explained by insufficiently accurate estimates of the radial integrals, the use of unoptimized bases, and some other approximations of the calculation.

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