2010/10/26 by Philip E. Hoggan, Hoggan, Philip E.
Chemistry · Computer Science · Materials Science · #Advanced NMR Techniques and Applications #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Graphite, nuclear technology, radiation studies #Matrix Theory and Algorithms #Quantum Physics (quant-ph) #Radiation Shielding Materials Analysis
paper · pdf · doi:10.48550/arxiv.1010.5425
openalex publication_date 2010/10/26 · openalex created_date 2022/09/02 · openalex updated_date 2026/07/28
This paper advocates use of the atomic orbitals which have direct physical\ninterpretation, i.e. Coulomb Sturmians and hydrogen-like orbitals. They are\nexponential type orbitals (ETOs). Their radial nodes are shown to be essential\nin obtaining accurate nuclear shielding tensors for NMR work. The present work\nbuilds on a 2003 French PhD and many numerical results were published by 2007.\nThe improvements in this paper are noteworthy, the key being the actual basis\nfunction choice.\n Until 2008, their products on different atoms were difficult to manipulate\nfor the evaluation of two-electron integrals. Coulomb resolutions provide an\nexcellent approximation that reduces these integrals to a sum of one-electron\noverlap-like integral products that each involve orbitals on at most two\ncenters. Such two-center integrals are separable in prolate spheroidal\nco-ordinates. They are thus readily evaluated. Only these integrals need to be\nre-evaluated to change basis functions.\n In this paper, a review of the translation procedures for Slater type\norbitals (STO) and for Coulomb Sturmians follows that of the more recent\napplication to ETOs of a particularly convenient Coulomb resolution.\n