General procedure for determination of shielded diatomic orbitals
- 1 March 1977
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 15 (3) , 1344-1346
- https://doi.org/10.1103/physreva.15.1344
Abstract
The determination procedure for shielded diatomic orbitals which are eigenfunctions of the two-center problem is generalized for any polynomial form of the separated parametric shielding potentials. The matrix technique using a Newton-Raphson scheme for simultaneous resolution of the separated equations, and the matrix elements of the general shielding potential are presented.Keywords
This publication has 3 references indexed in Scilit:
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- Prolate-spheroidal orbitals for homonuclear and heteronuclear diatomic molecules. I. Basic procedurePhysical Review A, 1974
- Constants of motion for separable one-particle problems with cylinder symmetryTheoretical Chemistry Accounts, 1972