Prolate-spheroidal orbitals for homonuclear and heteronuclear diatomic molecules. I. Basic procedure
- 1 July 1974
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 10 (1) , 51-60
- https://doi.org/10.1103/physreva.10.51
Abstract
In view of further determination of shielded homonuclear and heteronuclear diatomic orbitals, the problem of one electron in the field of two fixed nuclei and a cylindrically symmetric parametric potential is investigated. The simultaneous resolution of the separated equations, in prolate-spheroidal coordinates, is performed by a matricial technique using a Newton-Raphson scheme; as the orbitals are expanded in terms of orthogonal functions only symmetric band matrices are involved. Calculation of monoelectronic and bielectronic integrals is described.Keywords
This publication has 22 references indexed in Scilit:
- Generalized quantum mechanical two-centre problemsTheoretical Chemistry Accounts, 1971
- Exact wave functions of HeH 2+Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1956
- Wave functions of the hydrogen molecular ionPhilosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences, 1953
- A Note on the One-Electron States of Diatomic MoleculesPhysical Review B, 1949
- The energy and screening constants of the hydrogen moleculeTransactions of the Faraday Society, 1937
- The Two Centre Problem in Wave MechanicsMathematical Proceedings of the Cambridge Philosophical Society, 1935
- Zur Theorie des WasserstoffmolekülionsThe European Physical Journal A, 1934
- Über die Elektronenterme des WasserstoffmolekülsThe European Physical Journal A, 1931
- über das WasserstoffmolekülionThe European Physical Journal A, 1930
- A generalised spheroidal wave equationProceedings of the Royal Society of London. Series A, Containing Papers of a Mathematical and Physical Character, 1928