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A linear relation to calculate one particle expectation value for 1S2 configuration for 2< Z <100 | ||
| Journal of University of Anbar for Pure Science | ||
| Article 16, Volume 6, Issue 1, 2012, Pages 51-56 PDF (324.86 K) | ||
| Document Type: Research Paper | ||
| DOI: 10.37652/juaps.2012.63150 | ||
| Author | ||
| WISSAM AHMED AMEEN* | ||
| University of Anbar - Collage of Science. | ||
| Abstract | ||
| One particle expectation value for 1S2 configuration for Z =2 to 10 are evaluated by using Hartree-Fock-Roothaan (HFR) wavefunction. A linear relation are determined to describe these results, and this relation have tested to check its ability to calculate one particle expectation value for atoms with higher atomic numbers (Z = 2 to 100). Results are in good agreement with calculations given by [S.L. Saito Atomic Data and Nuclear Data Tables95, (2009) ,836-870] for Z<20. | ||
| Keywords | ||
| Expectation value; Hartree; Fock; Roothan; He like atoms | ||
| References | ||
|
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[2] S. L. Sito, Atomic Data and Nuclear Data Tables, 95, (2009) ,836-870.
[3] K. E. Banyard ,The journal of chemical physics, 48, 5,1968.
[4] A. Szabo and N.S.Ostund, ''Modren quantum Chemistry, introduction to advanced electronic structure theory ",1989.
[5] A. Sarsa, et al , Atomic Data and Nuclear Data Tables, 88, (2004) ,163–202.
[6] W. Ahmed, ‘A Study for Nuclear Magnetic Shielding Constant for Z = 2 to10’, (2006), M.Sc. Thesis, Al-Nahrain University.
[7] M. A. Abul Sattar, ‘Self-Consistent field calculations of covalent semiconductors’ ;(1997),Ph.D. thesis ,Baghdad University. | ||
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