Application of the MP2/CA results in comparative studies of semi-empirical ground-state energies of large atoms

2003 ◽  
Author(s):  
Romuald Slupski ◽  
Krzysztof Nowakowski
Keyword(s):  
Ground State ◽  
Comparative Studies ◽  
Empirical Ground ◽  
Semi Empirical ◽  
Ground State Energies

Semi-empirical ground-state potential of carbon monoxide with physical behavior in the limits of small and large inter-atomic separations

2018 ◽  
Vol 217 ◽  
pp. 262-273 ◽  
Author(s):  
Vladimir V. Meshkov ◽  
Andrey V. Stolyarov ◽  
Aleksander Yu. Ermilov ◽  
Emile S. Medvedev ◽  
Vladimir G. Ushakov ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Ground State ◽  
Physical Behavior ◽  
Empirical Ground ◽  
State Potential ◽  
Semi Empirical

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.

TABLE OF GROUND STATE PROPERTIES OF NUCLEI IN THE RMF MODEL

2013 ◽  
Vol 28 (16) ◽  
pp. 1350068 ◽  
Author(s):  
TUNCAY BAYRAM ◽  
A. HAKAN YILMAZ
Keyword(s):  
Ground State ◽  
Mean Field ◽  
Properties Of Nuclei ◽  
Relativistic Mean Field ◽  
Ground State Properties ◽  
Pairing Correlations ◽  
Ground State Energies ◽  
Rmf Model

The ground state energies, sizes and deformations of 1897 even–even nuclei with 10≤Z ≤110 have been carried out by using the Relativistic Mean Field (RMF) model. In the present calculations, the nonlinear RMF force NL3* recent refitted version of the NL3 force has been used. The BCS (Bardeen–Cooper–Schrieffer) formalism with constant gap approximation has been taken into account for pairing correlations. The predictions of RMF model for the ground state properties of some nuclei have been discussed in detail.

Application of multireference linearized coupled-cluster theory to atomic and molecular systems

2018 ◽  
Vol 17 (02) ◽  
pp. 1850016 ◽  
Author(s):  
Jiang Yi ◽  
Feiwu Chen
Keyword(s):  
Ground State ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Vibration Frequencies ◽  
Electron Affinities ◽  
Proton Affinities ◽  
Coupled Cluster Theory ◽  
Molecular Systems ◽  
Ground State Energies ◽  
Second Order Perturbation Theory

Applications of the multireference linearized coupled-cluster single-doubles (MRLCCSD) to atomic and molecular systems have been carried out. MRLCCSD is exploited to calculate the ground-state energies of HF, H2O, NH3, CH4, N2, BF, and C2with basis sets, cc-pVDZ, cc-pVTZ and cc-pVQZ. The equilibrium bond lengths and vibration frequencies of HF, HCl, Li2, LiH, LiF, LiBr, BH, and AlF are computed with MRLCCSD and compared with the experimental data. The electron affinities of F and CH as well as the proton affinities of H2O and NH3are also calculated with MRLCCSD. These results are compared with the results produced with second-order perturbation theory, linearized coupled-cluster doubles (LCCD), coupled-cluster doubles (CCD), coupled-cluster singles and doubles (CCSD), CCSD with perturbative triples correction (CCSD(T)). It is shown that all results obtained with MRLCCSD are reliable and accurate.

scholarly journals The influence of Debye plasma on the ground state energies of exotic systems

2008 ◽  
Vol 109 (5) ◽  
pp. 873-880 ◽  
Author(s):  
Amar N. Sil ◽  
Mariusz Pawlak ◽  
Prasanta K. Mukherjee ◽  
Mirosław Bylicki
Keyword(s):  
Ground State ◽  
Debye Plasma ◽  
Ground State Energies ◽  
Exotic Systems

scholarly journals BOUNDARY ONE-POINT FUNCTIONS, SCATTERING, AND BACKGROUND VACUUM SOLUTIONS IN TODA THEORIES

2003 ◽  
Vol 18 (06) ◽  
pp. 879-899 ◽  
Author(s):  
V. A. FATEEV ◽  
E. ONOFRI
Keyword(s):  
Exact Solutions ◽  
Ground State ◽  
S Matrix ◽  
Parametric Families ◽  
Vacuum Solutions ◽  
Ground State Energies

The parametric families of integrable boundary affine Toda theories are considered. We calculate boundary one-point functions and propose boundary S-matrices in these theories. We use boundary one-point functions and S-matrix amplitudes to derive boundary ground state energies and exact solutions describing classical vacuum configurations.

Calculation of ground-state energies of muonic molecules of hydrogen isotopes confined to a two-dimensional region

1990 ◽  
Vol 41 (7) ◽  
pp. 4049-4051 ◽  
Author(s):  
I. C. da Cunha Lima ◽  
M. Fabbri ◽  
A. Ferreira da Silva ◽  
A. Troper
Keyword(s):  
Ground State ◽  
Hydrogen Isotopes ◽  
Two Dimensional ◽  
Ground State Energies
Sign in / Sign up

Export Citation Format

Share Document