Derivation, properties and application of Coulomb Sturmians defined in spheroidal coordinates
(2016) Molecular Physics : an international journal at the interface between chemistry and physics — Vol. 114, n° 1, p. 148-161 (2015)
Files
No attached file found for this publication.
Details
- Authors
Defrance, Pierre 
- Abstract
- Coulomb Sturmian amplitude functions are derived in prolate spheroidal coordinates and are presented in a closed algebraic form. Spheroidal Sturnian functions are revealed to be related to the polynomial solutions of Heun's confluent equation. A reduction of symmetry from spherical to axial leads to the coupling of spherical polar orbitals and the formation of hybrid orbitals. The contribution of each spherical orbital into a hybrid orbital depends strongly on distance R from a nucleus to the dummy centre, and substantially alters when R varies. At two limiting cases R = 0 and R → ∞ spheroidal Sturmians are purely atomic orbitals, whereas at intermediate R they contain many features intrinsic to diatomic molecular orbitals. Applications of spheroidal Sturmian basis are discussed; Coulomb spheroidal Sturmians are asserted to be the most appropriate basis functions for diatomic molecular calculations.
- Affiliations
Citations
Kereselidze, T., Chkadua, G., Defrance, P., & Ogilvie, J. F. (2016). Derivation, properties and application of Coulomb Sturmians defined in spheroidal coordinates. Molecular Physics : an international journal at the interface between chemistry and physics, 114(1), 148-161. https://doi.org/10.1080/00268976.2015.1087600 (Original work published 2015)