Evaluation of Orbital- and Ground State Energies of Some Open- and Closed-Shell Atoms over Integer and Noninteger Slater Type Orbitals

2007 ◽  
Vol 25 (1) ◽  
pp. 25-31 ◽  
Author(s):  
Yusuf Yakar
Keyword(s):  
Ground State ◽  
Closed Shell ◽  
Slater Type Orbitals ◽  
Slater Type ◽  
Ground State Energies

Ground-state energies of closed-shell atoms

1985 ◽  
Vol 28 (1) ◽  
pp. 27-37 ◽  
Author(s):  
J. Karwowski ◽  
J. Styszy?ski
Keyword(s):  
Ground State ◽  
Closed Shell ◽  
Ground State Energies

Application of MP2 Results in Comparative Studies of Semiempirical Ground-State Energies of Large Atoms

2003 ◽  
Vol 68 (2) ◽  
pp. 240-252 ◽  
Author(s):  
Jesus R. Flores ◽  
Karol Jankowski ◽  
Romuald Słupski
Keyword(s):  
Ground State ◽  
Comparative Studies ◽  
Ground States ◽  
Closed Shell ◽  
Second Order ◽  
Electron Systems ◽  
Total Correlation ◽  
Atomic Correlation ◽  
Moller Plesset ◽  
Ground State Energies

To study the usefulness of second-order Møller-Plesset (MP2) correlation energies for ground states of closed-shell atoms (referred to as MP2/CA energies) in estimations of the total correlation energies of larger closed-shell atoms, we have considered atoms and ions containing from 10 to 86 electrons. First, it is demonstrated that for N-electron systems, 10 ≤ N ≤ 18, the MP2/CA energies provide very good approximations to the very accurate estimates of atomic correlation energies by Chakravorty and Davidson. Next, for systems with 10 ≤ N ≤ 54, comparisons are made with the semiempirical energies obtained when using the models by Chakravorty and Clementi as well as by Clementi and Corongiu. Finally, for atoms with 10 ≤ N ≤ 86, the MP2/CA energies are employed for comparison with DFT energies recently obtained by Andrae et al. (Int. J. Quantum Chem. 2001, 82, 227). The MP2/CA results proved to provide reasonable estimates to the total correlation energies in all the cases considered.

Note on the wave functions used for point-ion-lattice calculations of F-centres

1966 ◽  
Vol 19 (12) ◽  
pp. 2193
Author(s):  
CK Coogan ◽  
HG Hecht
Keyword(s):  
Ground State ◽  
Hyperfine Coupling ◽  
Spherical Wave ◽  
Alkali Halides ◽  
Higher Order ◽  
Wave Functions ◽  
Crystal Symmetry ◽  
Basis Set ◽  
Slater Type ◽  
Ground State Energies

Slater type ns wave functions, differing from the spherically symmetrical wave functions used by Gourary and Adrian, have been tried as a basis set for calculating wave functions of electrons in F-centres in alkali halides. Combinations of 1s, 2s, and 3s Slater functions still yielded ground state energies slightly higher than that calculated by Gourary and Adrian. It is concluded both that the GA wave functions were very well chosen and that more significant changes, particularly in the calculated hyperfine coupling, would come from adding terms of higher-order harmonics, compatible with the crystal symmetry, to the spherical wave functions.

Ab Initio-Rechnungen zum F2-Molekül/ Different ab-initio calculations for the ground-state and some excited states of the F2-molecule

1973 ◽  
Vol 28 (5) ◽  
pp. 704-708 ◽  
Author(s):  
E. Kasseckert
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Ground State ◽  
Good Description ◽  
Basis Functions ◽  
Slater Type Orbitals ◽  
Slater Type ◽  
Ci Calculations ◽  
Potential Curves ◽  
Higher Excited States

For the ground-state and the lower lying excited states of the fluorine-molecule VB -CI calculations with Slater-type orbitals and SCF -CI calculations with contracted Gauß-Lobe functions have been carried out. The SCF -CI method yields a fairly good description of the ground-state. But it is rather difficult to decide whether the SCF -CI calculations of the excited states are accurate or not. The discussion of the potential-curves of some higher excited states leads to the conjecture that the experimentally observed orange band-systems may belong to two transitions1Σg-→ 1Πu and 1Σu+ → 1Πg.But this should be checked in further calculations which must include higher orbitals as basis functions.

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