Multiconfigurational Approach to X-ray Spectroscopy …
213
7. Bagus PS, Nelin CJ, Ilton ES, Sassi MJ, Rosso KM (2017) Analysis of X-ray adsorption edges:
L2,3 edge of FeCl
−
4 . J Chem Phys 147(22):224306. https://doi.org/10.1063/1.5006223
8. Bernadotte S, Atkins AJ, Jacob CR (2012) Origin-independent calculation of quadrupole intensities in X-ray spectroscopy. J Chem Phys 137(20):204106
9. Blomberg MR, Siegbahn PE (1997) A comparative study of high-spin manganese and iron
complexes. Theor Chem Acc 97(1–4):72–80
10. Bokarev SI, Dantz M, Suljoti E, Kühn O, Aziz EF (2013) State-dependent electron delocalization dynamics at the solute-solvent interface: soft-x-ray absorption spectroscopy and ab initio
calculations. Phys Rev Lett 111(8):083002–083007
11. Bokarev SI, Khan M, Abdel-Latif MK, Xiao J, Hilal R, Aziz SG, Aziz EF, Kühn O (2015)
Unraveling the electronic structure of photocatalytic manganese complexes by L-edge X-ray
spectroscopy. J Phys Chem C 119(33):19192–19200
12. Booth GH, Thom AJW, Alavi A (2009) Fermion monte carlo without fixed nodes: a game of
life, death, and annihilation in slater determinant space. J Chem Phys 131(5):054106. https://
doi.org/10.1063/1.3193710
13. Bun˘ au O, Joly Y (2012) Full potential x-ray absorption calculations using time dependent
density functional theory. J Phys: Condens Matter 24(21):215502. http://stacks.iop.org/09538984/24/i=21/a=215502
14. Cederbaum LS, Domcke W, Schirmer J (1980) Many-body theory of core holes. Phys Rev A
22:206–222. https://doi.org/10.1103/PhysRevA.22.206
15. Chan GKL, Sharma S (2011) The density matrix renormalization group in quantum chemistry.
Annu Rev Phys Chem 62(1):465–481. https://doi.org/10.1146/annurev-physchem-032210103338 (pMID: 21219144)
16. Chantzis A, Kowalska JK, Maganas D, DeBeer S, Neese F (2018) Ab initio wave function-based
determination of element specific shifts for the efficient calculation of x-ray absorption spectra
of main group elements and first row transition metals. J Chem Theory Comput 14(7):3686–
3702. https://doi.org/10.1021/acs.jctc.8b00249 (pMID: 29894196)
17. Coriani S, Christiansen O, Fransson T, Norman P (2012) Coupled-cluster response theory for
near-edge x-ray-absorption fine structure of atoms and molecules. Phys Rev A 85:022507.
https://link.aps.org/doi/10.1103/PhysRevA.85.022507
18. Cossi M, Barone V (2000) Solvent effect on vertical electronic transitions by the polarizable
continuum model. J Chem Phys 112(5):2427–2435
19. Cramer S, DeGroot F, Ma Y, Chen C, Sette F, Kipke C, Eichhorn D, Chan M, Armstrong W
(1991) Ligand field strengths and oxidation states from manganese L-edge spectroscopy. J Am
Chem Soc 113(21):7937–7940
20. De Groot F (2001) High-resolution x-ray emission and x-ray absorption spectroscopy. Chem
Rev 101(6):1779–1808
21. Douglas M, Kroll NM (1974) Quantum electrodynamical corrections to the fine structure of
helium. Ann Phys 82(1):89–155
22. Ekström U, Norman P, Carravetta V, Ågren H (2006) Polarization propagator for x-ray spectra.
Phys Rev Lett 97:143001. http://link.aps.org/doi/10.1103/PhysRevLett.97.143001
23. Engel N, Bokarev SI, Suljoti E, Garcia-Diez R, Lange KM, Atak K, Golnak R, Kothe A, Dantz
M, Kühn O, Aziz EF (2014) Chemical bonding in aqueous ferrocyanide: experimental and
theoretical X-ray spectroscopic study. J Phys Chem B 118(6):1555–1563
24. Forsberg N, Malmqvist PÅ (1997) Multiconfiguration perturbation theory with imaginary level
shift. Chem Phys Lett 274(1):196–204
25. Gel’mukhanov F, Ågren H (1999) Resonant x-ray raman scattering. Phys Rep 312(3–6):87–330
26. Ghigo G, Roos BO, Malmqvist PÅ (2004) A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2). Chem Phys Lett 396(1):142–149
27. Golnak R, Bokarev SI, Seidel R, Xiao J, Grell G, Atak K, Unger I, Thürmer S, Aziz SG, Kühn
O et al (2016a) Joint analysis of radiative and non-radiative electronic relaxation upon X-ray
irradiation of transition metal aqueous solutions. Sci Rep 6:24659
28. Golnak R, Xiao J, Atak K, Unger I, Seidel R, Winter B, Aziz EF (2016b) Undistorted X-ray
absorption spectroscopy using s-core-orbital emissions. J Phys Chem A 120(18):2808–2814
213
7. Bagus PS, Nelin CJ, Ilton ES, Sassi MJ, Rosso KM (2017) Analysis of X-ray adsorption edges:
L2,3 edge of FeCl
−
4 . J Chem Phys 147(22):224306. https://doi.org/10.1063/1.5006223
8. Bernadotte S, Atkins AJ, Jacob CR (2012) Origin-independent calculation of quadrupole intensities in X-ray spectroscopy. J Chem Phys 137(20):204106
9. Blomberg MR, Siegbahn PE (1997) A comparative study of high-spin manganese and iron
complexes. Theor Chem Acc 97(1–4):72–80
10. Bokarev SI, Dantz M, Suljoti E, Kühn O, Aziz EF (2013) State-dependent electron delocalization dynamics at the solute-solvent interface: soft-x-ray absorption spectroscopy and ab initio
calculations. Phys Rev Lett 111(8):083002–083007
11. Bokarev SI, Khan M, Abdel-Latif MK, Xiao J, Hilal R, Aziz SG, Aziz EF, Kühn O (2015)
Unraveling the electronic structure of photocatalytic manganese complexes by L-edge X-ray
spectroscopy. J Phys Chem C 119(33):19192–19200
12. Booth GH, Thom AJW, Alavi A (2009) Fermion monte carlo without fixed nodes: a game of
life, death, and annihilation in slater determinant space. J Chem Phys 131(5):054106. https://
doi.org/10.1063/1.3193710
13. Bun˘ au O, Joly Y (2012) Full potential x-ray absorption calculations using time dependent
density functional theory. J Phys: Condens Matter 24(21):215502. http://stacks.iop.org/09538984/24/i=21/a=215502
14. Cederbaum LS, Domcke W, Schirmer J (1980) Many-body theory of core holes. Phys Rev A
22:206–222. https://doi.org/10.1103/PhysRevA.22.206
15. Chan GKL, Sharma S (2011) The density matrix renormalization group in quantum chemistry.
Annu Rev Phys Chem 62(1):465–481. https://doi.org/10.1146/annurev-physchem-032210103338 (pMID: 21219144)
16. Chantzis A, Kowalska JK, Maganas D, DeBeer S, Neese F (2018) Ab initio wave function-based
determination of element specific shifts for the efficient calculation of x-ray absorption spectra
of main group elements and first row transition metals. J Chem Theory Comput 14(7):3686–
3702. https://doi.org/10.1021/acs.jctc.8b00249 (pMID: 29894196)
17. Coriani S, Christiansen O, Fransson T, Norman P (2012) Coupled-cluster response theory for
near-edge x-ray-absorption fine structure of atoms and molecules. Phys Rev A 85:022507.
https://link.aps.org/doi/10.1103/PhysRevA.85.022507
18. Cossi M, Barone V (2000) Solvent effect on vertical electronic transitions by the polarizable
continuum model. J Chem Phys 112(5):2427–2435
19. Cramer S, DeGroot F, Ma Y, Chen C, Sette F, Kipke C, Eichhorn D, Chan M, Armstrong W
(1991) Ligand field strengths and oxidation states from manganese L-edge spectroscopy. J Am
Chem Soc 113(21):7937–7940
20. De Groot F (2001) High-resolution x-ray emission and x-ray absorption spectroscopy. Chem
Rev 101(6):1779–1808
21. Douglas M, Kroll NM (1974) Quantum electrodynamical corrections to the fine structure of
helium. Ann Phys 82(1):89–155
22. Ekström U, Norman P, Carravetta V, Ågren H (2006) Polarization propagator for x-ray spectra.
Phys Rev Lett 97:143001. http://link.aps.org/doi/10.1103/PhysRevLett.97.143001
23. Engel N, Bokarev SI, Suljoti E, Garcia-Diez R, Lange KM, Atak K, Golnak R, Kothe A, Dantz
M, Kühn O, Aziz EF (2014) Chemical bonding in aqueous ferrocyanide: experimental and
theoretical X-ray spectroscopic study. J Phys Chem B 118(6):1555–1563
24. Forsberg N, Malmqvist PÅ (1997) Multiconfiguration perturbation theory with imaginary level
shift. Chem Phys Lett 274(1):196–204
25. Gel’mukhanov F, Ågren H (1999) Resonant x-ray raman scattering. Phys Rep 312(3–6):87–330
26. Ghigo G, Roos BO, Malmqvist PÅ (2004) A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2). Chem Phys Lett 396(1):142–149
27. Golnak R, Bokarev SI, Seidel R, Xiao J, Grell G, Atak K, Unger I, Thürmer S, Aziz SG, Kühn
O et al (2016a) Joint analysis of radiative and non-radiative electronic relaxation upon X-ray
irradiation of transition metal aqueous solutions. Sci Rep 6:24659
28. Golnak R, Xiao J, Atak K, Unger I, Seidel R, Winter B, Aziz EF (2016b) Undistorted X-ray
absorption spectroscopy using s-core-orbital emissions. J Phys Chem A 120(18):2808–2814