Programs in Physics & Physical Chemistry
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|Manuscript Title: The construction of matrices of orthogonal operators for d**N configurations.|
|Authors: H.J. Kooy Jr|
|Program title: SPIN003|
|Catalogue identifier: ACLA_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 74(1993)142|
|Programming language: Fortran.|
|Computer: CYBER 995E.|
|Operating system: NOS-BE.|
|RAM: 90K words|
|Keywords: Atomic physics, Structure, Electrostatic Interaction, Magnetic interaction, Crossed magnetic Electrostatic Interactions, Configurations: d2, d3, D4, d5, d6, d7, d8, Fine-structure.|
Nature of problem:
The perturbing effects of electrostatic, magnetic and crossed magnetic- electrostatic interactions on an atomic configuration can be taken into account by a complete set of orthogonal operators. The parameters associated with such operators can be extracted from the observed energy levels, and have smaller mean errors than conventional (non-orthogonal) parameters sets if determined by least squares fitting.
The matrix elements of an operator in the configuration d**(N+1) can be calculated by means of a recursive formula dependent on the nature of the operator. The formula uses the matrix elements of the operator in d**N and the cfp's connecting d**N with d**(N+1). The formula applies to reduced matrix elements in the case of magnetic operators, and the J dependence of these matrix elements is taken into account separately.
The program calculates the matrix elements of complete sets of the zero-, two-, three- and four-electron magnetic operators and the sets of one-, two- and three-electron magnetic operators in d**2..d**8. This means that electrostatic effects for any d**N configuration can be described to all orders in perturbation theory, while magnetic effects in d**4..d**6 can be described to third order.
Maximum running time: 64.410 CP seconds.
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