Hylleraas-configuration-interaction nonrelativistic energies for the 1S ground states of the beryllium isoelectronic sequence

2014 ◽  
Vol 140 (22) ◽  
pp. 224312 ◽  
Author(s):  
James S. Sims ◽  
Stanley A. Hagstrom
Keyword(s):  
Configuration Interaction ◽  
Ground States ◽  
Isoelectronic Sequence

scholarly journals Hylleraas-Configuration Interaction (Hy-CI) Non-Relativistic Energies for the 3 1S, 4 1S, 5 1S, 6 1S, and 7 1S Excited States of the Beryllium Atom

2020 ◽  
Vol 125 ◽  
Author(s):  
James S. Sims
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Ground States ◽  
Chem Phys ◽  
Isoelectronic Sequence ◽  
Variational Calculations

In a previous work Sims and Hagstrom [J Chem Phys 140,224312(2014)] reported Hylleraas-configuration interaction (Hy-CI) method variational calculations for the 1S ground states of the beryllium isoelectronic sequence with an estimated accuracy of 10 to 20 nanohartrees (nHa). In this work the calculations have been extended to the five higher states of the neutral beryllium atom, 3 1S, 4 1S, 5 1S, 6 1S, and 7 1S. The best non-relativistic energies obtained for these states are -14.4182 4034 6, -14.3700 8789 0, -14.3515 1167 6, -14.3424 0357 8, and -14.3372 6649 96 Ha, respectively. The 6 1S result is superior to the known reference energy for that state, while for the 7 1S state there is no other comparable calculation.

Correlation Energy of Double-Electron System Obtained by Using B-Spline Basic Sets

1998 ◽  
Vol 12 (24) ◽  
pp. 1021-1027 ◽  
Author(s):  
Lianjun Liu ◽  
Long Li ◽  
Liangkai Wu ◽  
Zhehua Zhang ◽  
Jingwen Xu ◽  
...  
Keyword(s):  
Configuration Interaction ◽  
Correlation Energy ◽  
Ground States ◽  
Electron System ◽  
B Spline ◽  
Double Electron ◽  
Order Of Magnitude ◽  
Standard Configuration ◽  
Basic Sets ◽  
Better Than

We adopt B-spline finite basic sets to calculate correlation energy of the ground states for five kinds double-electron atoms or ions, which is above 1st order of magnitude better than the standard configuration-interaction (CI) method and modified configuration-interaction (MCI) method. These results show its superiority when we use it to deal with the problems of atom structure.

The electronic structures, geometries, and relative energies of some N2H2 and N2H2+ systems

1977 ◽  
Vol 55 (2) ◽  
pp. 350-354 ◽  
Author(s):  
N. Colin Baird ◽  
David A. Wernette
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Configuration Interaction ◽  
Electronic Structures ◽  
Ground States ◽  
Heat Of Formation ◽  
Ionization Potentials ◽  
Basis Set ◽  
Relative Stabilities ◽  
Positive Ions

Ab initio calculations using the 4-31G basis set and extensive configuration interaction are reported for the 1Ag state of trans-diimide (1), the 3A″ and 1A1 states of 1,1-dihydrodiazine (2), and the ground states of the positive ions of these systems and of cis-diimide. In all cases the geometries have been optimized. The relative stabilities of these systems are discussed, with particular reference to the heat of formation of trans-1 and to the ionization potentials of 1 and 2.

Relativistic modification of asymptotic configuration interaction in the carbon isoelectronic sequence

1996 ◽  
Vol 263 (1-2) ◽  
pp. 338-344 ◽  
Author(s):  
Konrad Koc ◽  
Yasuyuki Ishikawa ◽  
Takashi Kagawa ◽  
Yong-Ki Kim
Keyword(s):  
Configuration Interaction ◽  
Isoelectronic Sequence
Sign in / Sign up

Export Citation Format

Share Document