Zobrazeno 1 - 10
of 225
pro vyhledávání: '"Slater–Condon rules"'
Autor:
Selda Akdemir
Publikováno v:
Iranian Journal of Science and Technology, Transactions A: Science. 42:1613-1621
The relationship between real Slater-type orbitals with the distinct scaling constants is examined analytically via the Fourier transform method. The convergence of the formula that we have derived in terms of infinite sums of Slater-type orbitals is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0898a32f5d4526862e26bb91d0241371
https://doi.org/10.1007/s40995-017-0177-1
https://doi.org/10.1007/s40995-017-0177-1
Autor:
Hugh G. A. Burton
Publikováno v:
The Journal of Chemical Physics. 154:144109
Matrix elements between nonorthogonal Slater determinants represent an essential component of many emerging electronic structure methods. However, evaluating nonorthogonal matrix elements is conceptually and computationally harder than their orthogon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c5e6df4d6671e3c93f061877dd7a7777
https://doi.org/10.1063/5.0045442
https://doi.org/10.1063/5.0045442
Autor:
Sauer, Stephan P. A., author
Publikováno v:
Molecular Electromagnetism : A Computational Chemistry Approach, 2011.
Externí odkaz:
https://doi.org/10.1093/acprof:oso/9780199575398.003.0009
Publikováno v:
Molecular Physics. 111:2536-2543
A novel method to numerically calculate three-electron integrals of explicitly correlated approaches has been developed and implemented. Coulomb operators of inter-electronic interactions are re-expressed as an integral identity, which is discretised
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9e748ed39a76e53df2c34c23b192d1cc
https://doi.org/10.1080/00268976.2013.793847
https://doi.org/10.1080/00268976.2013.793847
Publikováno v:
Bulletin of the Chemical Society of Japan. 86:31-36
With the use of one-range addition theorems of Slater type orbitals (STOs) introduced by one of the authors, three-center nuclear attraction integrals containing Coulomb–Yukawa like correlated inte...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3798f4b155c98cbb7d8914eb6dea0cf0
https://doi.org/10.1246/bcsj.20120243
https://doi.org/10.1246/bcsj.20120243
Autor:
Ebru Çopuroğlu, Bahtiyar A. Mamedov
Publikováno v:
AIP Conference Proceedings.
By the use of Lowdin- α radial function, an alternative method is introduced for two-center overlap integral over Slater type orbitals (STOs) at same screening constants (SSC). Notice that the overlap integrals with SSC have an important role in acc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::33dd472362e052cff7b199f9eaa40516
https://doi.org/10.1063/1.4959673
https://doi.org/10.1063/1.4959673
Autor:
Niyazi Yükçü, S. A. Kurt
9th International Physics Conference of the Balkan-Physical-Union (BPU) -- AUG 24-27, 2015 -- Istanbul Univ, Beyazit Campus, Istanbul, TURKEY WOS: 000375923300031 Slater Type Orbitals (STOs) which one of the types of exponential type orbitals (ETOs)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b9a3bc71f50a55f43334b5a1bd3f4f9c
https://hdl.handle.net/20.500.12712/13759
https://hdl.handle.net/20.500.12712/13759
Publikováno v:
Philosophical Magazine. 92:2375-2381
Analytical relations are derived for two-center overlap integrals over the basis set of 2(2s + 1)-component Slater-type spinor orbitals, which can be used for the solution of generalized Dirac equation, introduced by one of the authors, in the linear
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a0a462a76573f5ae135d6032a3078693
https://doi.org/10.1080/14786435.2012.670284
https://doi.org/10.1080/14786435.2012.670284
Autor:
Bahtiyar A. Mamedov, Ebru Çopuroğlu
Publikováno v:
Applied Mathematics and Computation. 218:7893-7897
In this work, by the use of Guseinov’s one-center expansion formulas and Lowdin- α radial function, the series expansion relations in molecular coordinate system are established for the two-center nuclear attraction integrals of noninteger n ∗ S
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f6f9504e5dc49dd1eebda03bd6e619de
https://doi.org/10.1016/j.amc.2012.01.069
https://doi.org/10.1016/j.amc.2012.01.069
Publikováno v:
ResearcherID
The simple connection between the Slater orbitals, venerable in quantum chemistry, and the Coulomb Sturmian orbitals, more recently employed in atomic and molecular physics, is pointed out explicitly in view of the renewed interest in both as basis s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca2a35944992dca11e5d2e5faee55097
https://doi.org/10.1007/s12039-012-0215-7
https://doi.org/10.1007/s12039-012-0215-7