Calculating Spin-Orbit Matrix Elements withracah

✍ Scribed by Hughan J. Ross; Luke F. McAven; Kiminari Shinagawa; Philip H. Butler

• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 341 KB
• Volume: 128
• Category: Article
• ISSN: 0021-9991
• DOI: 10.1006/jcph.1996.0214

✦ Synopsis

applied users. RACAH has been distributed to a number of such persons, who are finding it useful. Knowledge about RACAH is a computer program developed to simplify calculations involving generalized coupling coefficients. As a demonstration of what applications and capabilities users would like RACAH its usefulness in doing this, we apply it to calculating the spin-orbit to have would allow us to build into the core program the matrix elements of CrBr 3 . From those matrix elements we can derive appropriate calculations relevant to other applications and, the spin-orbit coupling coefficients, vital to discussing Kerr rotation. perhaps, to develop libraries for special one-off calcula-We base our calculations on a cluster consisting of a Cr 3ϩ ion, surtions. Details about obtaining RACAH are given after the rounded by six Br Ϫ ions in an octahedral configuration. The Racahsummary.

Wigner calculus, useful for doing such calculations, is built into RACAH in such a way as to provide a natural approach to choosing

The approach we take to the analysis of Kerr rotation between possible group chains.