Sturmians and generalized sturmians in quantum theory
Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
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Sturmians and generalized sturmians in quantum theory. / Avery, John Scales; Avery, James Emil.
Molecular electronic structures of transition metal complexes II. ed. / David Michael P. Mingos; Peter Day; Jens Peder Dahl. Springer, 2012. p. 53-99 (Structure and Bonding, Vol. 143).Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
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TY - CHAP
T1 - Sturmians and generalized sturmians in quantum theory
AU - Avery, John Scales
AU - Avery, James Emil
PY - 2012
Y1 - 2012
N2 - The theory of Sturmians and generalized Sturmians is reviewed. It is shown that when generalized Sturmians are used as basis functions, calculations on the spectra and physical properties of few-electron atoms can be performed with great ease and good accuracy. The use of many-center Coulomb Sturmians as basis functions in calculations on N-electron molecules is also discussed. Basis sets of this type are shown to have many advantages over other types of ETO’s, especially the property of automatic scaling.
AB - The theory of Sturmians and generalized Sturmians is reviewed. It is shown that when generalized Sturmians are used as basis functions, calculations on the spectra and physical properties of few-electron atoms can be performed with great ease and good accuracy. The use of many-center Coulomb Sturmians as basis functions in calculations on N-electron molecules is also discussed. Basis sets of this type are shown to have many advantages over other types of ETO’s, especially the property of automatic scaling.
KW - Faculty of Science
KW - Exponential-type orbitals
KW - Generalized Sturmians
KW - Hyperspherical harmonics
KW - Interelectron repulsion integrals
U2 - 10.1007/430_2011_53
DO - 10.1007/430_2011_53
M3 - Book chapter
SN - 978-3-642-27377-3
T3 - Structure and Bonding
SP - 53
EP - 99
BT - Molecular electronic structures of transition metal complexes II
A2 - Mingos, David Michael P.
A2 - Day, Peter
A2 - Dahl, Jens Peder
PB - Springer
ER -
ID: 48839449