5. XMCD Sum Rules. From the XMCD at Mo L 3 -edge of MoCu 6 -tren (Fig. 7.14),
what can you say qualitatively about the absence or presence of orbital angular
momentum?
7.10 Reference Books and Review Articles
1. Core Level Spectroscopy of Solids, Frank de Groot and Akio Kotani, CRC Press,
Boca Raton, 2008, ISBN 0-8493-9071-0.—fundamental theory of X-ray absorption and emission, charge transfer multiplet theory, and broad survey of applications to XAS, XPS, XMCD, and RIXS.
2. NEXAFS Spectroscopy, Joachim Stöhr, Springer; New York, 2003 ISBN
3642081134.—revised edition of the 1992 classic text, still a valuable source of
numerous light element XANES spectra.
3. Polarized Light in Optics and Spectroscopy, David Kliger, James W. Lewis, and
Cora E. Randall, Academic Press, San Diego, 1990, ISBN 0-12-414975-8.—
excellent discussion of circular polarization.
4. X-Ray Absorption and X-Ray Emission Spectroscopy: Theory and Applications,
Jeroen A. van Bokhoven, Carlo Lamberti, eds. John Wiley, West Sussex, 2016,
ISBN 978-1-118-84423-6.—2 chapters on XANES by experts.
5. Introduction to Magnetic Materials, B. D. Cullity, Addison-Wesley, Reading,
1972, ISBN 0-201-01218-9. Great background information for magnetic
properties.
6. “X-Ray Absorption and Dichroism of Transition Metals and their Compounds”,
F. M. F. de Groot, J. Elect. Spec. 67, 529-622 (1994)—excellent review of the
synchrotron XANES up to 1994.
7. “Multiplet Effects in X-Ray Spectroscopy”, F. M. F. de Groot, Coord. Chem.
Rev. 249, 31-63 (2004)—a review including emission spectra as well.
8. “X-ray magnetic circular dichroism—A versatile tool to study magnetism”, Gerrit
van der Laan and Adriana Figueroa, Coord. Chem. Rev. 277-278, 95-129 (2014)
— an excellent review of XMCD theory and applications.
7.11 Popular XANES Software
Appendix F of Reference 1 (above) describes the available single-electron
approaches to XAS software as (1) real-space multiple-scattering methods,
(2) real-space wave function methods, and (3) reciprocal space band structure
methods. Appendix F also has more detailed descriptions and references for the
following packages.
1. ORCA [224]. https://orcaforum.cec.mpg.de. A collection of electronic structure
calculation approaches “ranging from semi-empirical methods to DFT to single7.11 Popular XANES Software
189
what can you say qualitatively about the absence or presence of orbital angular
momentum?
7.10 Reference Books and Review Articles
1. Core Level Spectroscopy of Solids, Frank de Groot and Akio Kotani, CRC Press,
Boca Raton, 2008, ISBN 0-8493-9071-0.—fundamental theory of X-ray absorption and emission, charge transfer multiplet theory, and broad survey of applications to XAS, XPS, XMCD, and RIXS.
2. NEXAFS Spectroscopy, Joachim Stöhr, Springer; New York, 2003 ISBN
3642081134.—revised edition of the 1992 classic text, still a valuable source of
numerous light element XANES spectra.
3. Polarized Light in Optics and Spectroscopy, David Kliger, James W. Lewis, and
Cora E. Randall, Academic Press, San Diego, 1990, ISBN 0-12-414975-8.—
excellent discussion of circular polarization.
4. X-Ray Absorption and X-Ray Emission Spectroscopy: Theory and Applications,
Jeroen A. van Bokhoven, Carlo Lamberti, eds. John Wiley, West Sussex, 2016,
ISBN 978-1-118-84423-6.—2 chapters on XANES by experts.
5. Introduction to Magnetic Materials, B. D. Cullity, Addison-Wesley, Reading,
1972, ISBN 0-201-01218-9. Great background information for magnetic
properties.
6. “X-Ray Absorption and Dichroism of Transition Metals and their Compounds”,
F. M. F. de Groot, J. Elect. Spec. 67, 529-622 (1994)—excellent review of the
synchrotron XANES up to 1994.
7. “Multiplet Effects in X-Ray Spectroscopy”, F. M. F. de Groot, Coord. Chem.
Rev. 249, 31-63 (2004)—a review including emission spectra as well.
8. “X-ray magnetic circular dichroism—A versatile tool to study magnetism”, Gerrit
van der Laan and Adriana Figueroa, Coord. Chem. Rev. 277-278, 95-129 (2014)
— an excellent review of XMCD theory and applications.
7.11 Popular XANES Software
Appendix F of Reference 1 (above) describes the available single-electron
approaches to XAS software as (1) real-space multiple-scattering methods,
(2) real-space wave function methods, and (3) reciprocal space band structure
methods. Appendix F also has more detailed descriptions and references for the
following packages.
1. ORCA [224]. https://orcaforum.cec.mpg.de. A collection of electronic structure
calculation approaches “ranging from semi-empirical methods to DFT to single7.11 Popular XANES Software
189