Relativistic calculations of X-ray photoelectron spectra and the accuracy of the IOTC method

Molecular Physics

Volumn 112, Issue 5-6, 2014, Pages 583-591

  Barysz, M ^a   Syrocki, L ^a  

^a NICOLAUS COPERNICUS UNIVERSITY   (Poland)

Author keywords

IOTC method; QED corrections; X ray photoelectron spectroscopy

Indexed keywords

ELECTROMAGNETISM; INERT GASES; PHOTOELECTRONS; QUANTUM ELECTRONICS;

ACTIVE SPACES; CALCULATED VALUES; IOTC METHOD; QED CORRECTION; QUANTUM ELECTRODYNAMICS; RELATIVISTIC CALCULATIONS; SPIN-ORBIT COUPLINGS; X RAY PHOTOELECTRON SPECTRA;

X RAY PHOTOELECTRON SPECTROSCOPY;

EID: 84895920843     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2013.843033     Document Type: Article

References (42)

1. K. Siegbahn, C. Nordling, G. Johansson, J. Hedman, P.F. Hedén, K. Hamrin, U. Gelius, T. Bergmark, L.O. Werme, R. Manne, and Y. Baer, ESCA Applied to Free Molecules (North-Holland Publishing Company, Amsterdam, 1969).
2. K. Siegbahn, C. Fahlman, R. Nordberg, K. Hamrin, J. Hedman, G. Johansson, T. Bergamrk, S.-E, Karlsson, L. Lindgren, and B. Lindberg, ESCA, Atomic, Molecular and Solid State Structure Studied by Means of Electron Spectroscopy (Almqvist and Wiksell, Uppsala, 1967).
3. R.D. Deslattes, J.E.G. Kessler, P. Indelicato, L. de Billy, and E. Lindroth, J. Anton, Rev. Mod. Phys. 75, 35 (2003).
4. M. Chen, K. Cheng, and W. Johnson, Phys. Rev. A 64, 042507 (2001).
5. S. Hasegawa, E. Recami, F. Yoshida, L. Matsuoka, F. Koike, S. Fritzshe, S. Obara, Y. Azuma, and T. Nagata, Phys. Rev. Lett. 97, 023001 (2006).
6. U. Kaldor, E. Eliav, and A. Landau, in Relativistic Electronic Structure Theory, Part 2, edited by P. Schwerdfeger (Elsevier, Amsterdam 2002), pp. 81-119.
7. T. Fleig, J. Olsen, and C.M. Marian, J. Chem. Phys. 114, 4775 (2001).
8. T. Fleig, J. Olsen, and L.Visscher, J.Chem. Phys. 119, 2963 (2003).
9. T. Fleig, H. Jensen, J. OLsen, and L. Visscher, J. Chem. Phys. 124, 104106 (2006).
10. L. Visscher, J. Comp. Chem., 23, 759 (2002).
11. M. Pernpointer, L. Visscher, W.A. de Jong, and R. Broer, J. Comp. Chem. 21, 1176 (2000).
12. A. Wolf, M. Reiher, and B.A. Hess, J. Chem. Phys. 117, 9215 (2002).
13. A. Wolf, M. Reiher, and B.A. Hess, in Relativistic Electronic Structure Theory, Part 1 Fundamentals edited by P. Schwerdfeger (Elsevier, Amsterdam 2002), p. 622.
14. M. Reiher and A. Wolf, J. Chem. Phys. 121, 2037 (2004).
15. K.G. Dyall, J. Chem. Phys. 106, 9618 (1997);
16. J. Chem. Phys. 109, 4201 (1998).
17. K.G. Dyall and T. Enevoldsen, J. Chem. Phys. 111, 10000 (1999).
18. R. Klooster, R. Broer, and M. Filatov, Chem. Phys. 395, 122 (2012).
19. W. Liu, Mol. Phys. 108, 1679 (2010).
20. M. Ilia?s and T. Saue, J. Chem. Phys. 126, 064102 (2007).
21. M. Ilia?s, V. Kellö, and M. Urban, Acta Phys. Slov. 60 No. 3 (2010).
22. M. Barysz, in Challenges and Advances in Computational Chemistry and Physics, vol. 10 Relativistic Methods for Chemists, edited by M. Barysz and Y. Ishikawa (Springer, London, 2010), pp. 165-190.
23. M. Barysz and A.J. Sadlej, J. Mol. Struct. (Theochem) 573, 181 (2001).
24. M. Barysz and A.J. Sadlej, J. Chem. Phys. 116, 2696 (2002).
25. M. Barysz and A. Mentel, J. Chem. Phys. 130, 164114 (2009).
26. M. Barysz, A.J. Sadlej, and J.G. Snijders, Int. J. Quant. Chem. 65, 225 (1997).
27. J.J.-L. Heully, I. Lindgren, E. Lindroth, S. Lundqvist, and A.J.-M. Martensson-Pendril, J. Phys. B 19, 2799 (1986).
28. B.A. Hess, Phys. Rev. A 32, 756 (1985).
29. B.A. Hess, Phys. Rev. A 33, 3742 (1986).
30. J. Seino and M. Hada, Chem. Phys. Lett. Chem. Phys. Lett. 461, 327 (2008).
31. F. Aquilante, L. deVico,N. Ferré, G. Ghigo, P.-A Malmqvist, P. Neogrády, T.B. Pedersen, M. Pitonak, M. Reiher, B.O Roos, L. Serrano-Andrés, M. Urban, V. Veryazov, and R. Lindh, Molcas Version 7.3 (Lund University, Sweden, 2009).
32. The IOTC method was implemented in the version of the Molcas.7.3 system of programs by Slovakia Group of Quantum Chemistry (Comenius University, Bratislava, Slovakia 2010). The corresponding patches for Molcas 7.3 releases of Molcas can be obtained directly from M. Barysz (E-mail: temjb@chem.umk.pl).
33. P. Jönson, X. He, C. Froese Fischer, and I.P. Grant, Comput. Phys. Commun. 177, 597 (2007).
34. M. Barysz and J. Leszczyński, J. Chem. Phys. 126, 154106 (2007).
35. P.-A. Malmqvist, B.O. Roos, and B. Schimmelpfenning, Chem. Phys. Lett. 357, 230 (2002).
36. B. Schimmelpfennong, L. Maron, U.Wahlgren, C. Teichteil, H. Fagerli, and O. Gropen, Chem. Phys. Lett. 286, 267 (1998).
37. D.P. Craig and T. Thirunamachandran, Molecular Quantum Electrodynamics. An Introduction to Radiation-Molecule Interaction (Academic Press, London, 1984).
38. I.P. Grant, Relativistic Quantum Theory of Atoms and Molecules. Theory and Computation (Springer, New York, 2007).
39. I. Lindgren, Relativistic Many-Body Theory. A New Field- Theoretical Approach (Springer, New York, 2011).
40. K. Andersson, P.-A. Malmqvist, B.O. Roos, A.J. Sadlej, and K. Woliński, J. Phys. Chem. 94, 5483 (1990).
41. K. Andersson, P.-A. Malmqvist, and B.O. Roos, J. Chem. Phys. 96, 1218 (1992).
42. Ch. Sur and R.K. Chaudhuri, J. Phys. B: At. Mol. Opt. Phys. 37, 4127 (2004).