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Journal of the Optical Society of America

Journal of the Optical Society of America

  • Vol. 58, Iss. 6 — Jun. 1, 1968
  • pp: 808–818

Theoretical Calculation of Atomic Spectra Using Digital Computers

ROBERT D. COWAN  »View Author Affiliations

JOSA, Vol. 58, Issue 6, pp. 808-818 (1968)

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For an arbitrary electron configuration l1n1l2n2l3n3…, analytical expressions are derived for the energy-matrix coefficients of the electrostatic-interaction parameters Fk(li,lj) and Gk(li,lj) and of the spin-orbit parameters ξ (li). A computer program is described which calculates decimal values of these coefficients for any configuration with less than five open subshells, starting from only a table of the terms, parents, and coefficients of fractional parentage for each open subshell lini. Given also a set of values of the parameters, the program evaluates and diagonalizes the energy matrices to obtain the eigenvalues and eigenvectors of the states belonging to this configuration. If so specified, the program does the above for two configurations of opposite parity, differences eigenvalues to obtain wavelengths for dipole transitions, and from the eigenvectors computes line strengths and (given an absolute value for the reduced dipole matrix element) transition probabilities.

ROBERT D. COWAN, "Theoretical Calculation of Atomic Spectra Using Digital Computers," J. Opt. Soc. Am. 58, 808-818 (1968)

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