swMATH ID: 9269
Software Authors: Ross, Hughan J.; McAven, Luke F.; Shinagawa, Kiminari; Butler, Philip H.
Description: Calculating spin-orbit matrix elements with RACAH. RACAH is a computer program developed to simplify calculations involving generalized coupling coefficients. As a demonstration of its usefulness in doing this, we apply it to calculating the spin-orbit matrix elements of CrBr 3 . From those matrix elements we can derive the spin-orbit coupling coefficients, vital to discussing Kerr rotation. We base our calculations on a cluster consisting of a Cr 3+ ion, surrounded by six Br - ions in an octahedral configuration. The Racah-Wigner calculus, useful for doing such calculations, is built into RACAH in such a way as to provide a natural approach to choosing between possible group chains.
Homepage: http://www.sciencedirect.com/science/article/pii/S0021999196902144
Keywords: spectroscopy; RACAH; computer program; spin-orbit matrix elements; Kerr rotation; Racah-Wigner calculus
Related Software: PGSG
Cited in: 2 Publications

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