Calculation of contact densities and Mössbauer isomer shifts utilising the Dirac-exact two-component normalised elimination of the small component (2c-NESC) method

References

• M. Kaupp, M. Bühl and V.G. Malkin, Calculation of NMR and EPR Parameters: Theory and Applications (WILEY-VCH Weinheim, Germany, 2004).
   Google Scholar
• R.L. Mössbauer, Z. Phys. 151, 124–143 (1958). doi: 10.1007/BF01344210
   Google Scholar
• J. Bigeleisen, J. Am. Chem. Soc. 118, 3676–3680 (1996). doi: 10.1021/ja954076k
   Web of Science ®Google Scholar
• D.A. Shirley, Rev. Mod. Phys. 36, 339–351 (1964). doi: 10.1103/RevModPhys.36.339
   Web of Science ®Google Scholar
• M. Filatov, Coord. Chem. Rev. 253, 594–605 (2009). doi: 10.1016/j.ccr.2008.05.002
   Web of Science ®Google Scholar
• P. Gütlich, E. Bill and A. Trautwein, Mössbauer Spectroscopy and Transition Metal Chemistry: Fundamentals and Applications (Springer, Heidelberg, 2011).
   Google Scholar
• S. Knecht, S. Fux, R. van Meer, L. Visscher, M. Reiher and T. Saue, Theor. Chem. Acc. 129, 631–650 (2011). doi: 10.1007/s00214-011-0911-2
   Web of Science ®Google Scholar
• A. Almoukhalalati, A. Shee and T. Saue, Phys. Chem. Chem. Phys. 18, 15406–15417 (2016). doi: 10.1039/C6CP01913G
   PubMed Web of Science ®Google Scholar
• B.D. Dunlap and G.M. Kalvius, in Mössbauer Isomer Shifts, edited by G. K. Shenoy and F. E. Wagner (North-Holland, Amsterdam, 1978), Chap. 2, pp. 15–48.
   Google Scholar
• P. Gütlich, R. Link and A. Trautwein, Mössbauer Spectroscopy and Transition Metal Chemistry (Springer, Heidelberg, 1978).
   Google Scholar
• J. Tuček and M. Miglierini, editors, Mössbauer Spectroscopy in Materials Science-2010, AIP Conference Series, Vol. 1258 (AIP, New York, 2010).
   Google Scholar
• M.D. Dyar, D.G. Argesti, M.W. Schaefer, C.A. Grant and E. Sklute, Annu. Rev. Earth Planet. Sci. 34, 83–125 (2006). doi: 10.1146/annurev.earth.34.031405.125049
   Web of Science ®Google Scholar
• E. Münck, in Physical Methods in Bioinorganic Chemistry: Spectroscopy and Magnetism, edited by L. Que Jr. (University Science Books, Sausalito, 2000), Chap. 6, pp. 287–320.
   Google Scholar
• E. Münck and A. Stubna, in Comprehensive Coordination Chemistry II, Fundamentals: Physical Methods, Theoretical analysis and Case Studies, edited by J. A. McCleverty, T. B. Meyer and A. B. P. Lever, Vol. 2 (Elsevier, New York, 2003), pp. 279–286.
   Google Scholar
• R. Kurian and M. Filatov, Phys. Chem. Chem. Phys. 12, 2758–2762 (2010). doi: 10.1039/b918655g
   PubMed Web of Science ®Google Scholar
• R. Kurian and M. Filatov, J. Phys.: Conf. Ser. 217, 012012 (2010).
   Google Scholar
• R. Kurian and M. Filatov, J. Chem. Phys. 130, 124121 (2009). doi: 10.1063/1.3094259
   PubMed Web of Science ®Google Scholar
• M. Filatov, W. Zou and D. Cremer, J. Chem. Phys. 137, 131102 (2012).
   PubMedGoogle Scholar
• M. Filatov, W. Zou and D. Cremer, J. Chem. Theor. Comput. 8, 875–882 (2012). doi: 10.1021/ct2008632
   PubMed Web of Science ®Google Scholar
• M. Filatov, J. Chem. Phys. 127, 084101 (2007). doi: 10.1063/1.2761879
   PubMed Web of Science ®Google Scholar
• R. Kurian and M. Filatov, J. Chem. Theory Comput. 4, 278–285 (2008). doi: 10.1021/ct700227s
   PubMed Web of Science ®Google Scholar
• K.G. Dyall, J. Chem. Phys. 106, 9618–9626 (1997). doi: 10.1063/1.473860
   Web of Science ®Google Scholar
• W. Kutzelnigg and W. Liu, J. Chem. Phys. 123, 241102 (2005). doi: 10.1063/1.2137315
   PubMed Web of Science ®Google Scholar
• W. Liu and D. Peng, J. Chem. Phys. 125, 044102 (2006).
   PubMed Web of Science ®Google Scholar
• W. Liu and D. Peng, J. Chem. Phys. 125, 149901 (2006).
   Google Scholar
• M. Iliaš and T. Saue, J. Chem. Phys. 126, 064102 (2007). doi: 10.1063/1.2436882
   PubMed Web of Science ®Google Scholar
• W. Liu, Phys. Rep. 537, 59–89 (2014). doi: 10.1016/j.physrep.2013.11.006
   Web of Science ®Google Scholar
• M. Barysz, L. Mentel and J. Leszczynski, J. Chem. Phys. 130, 164114 (2009). doi: 10.1063/1.3119714
   PubMed Web of Science ®Google Scholar
• E. van Lenthe, E.J. Baerends and J.G. Snijders, J. Chem. Phys. 99, 4597–4610 (1993). doi: 10.1063/1.466059
   Web of Science ®Google Scholar
• K.G. Dyall and E. van Lenthe, J. Chem. Phys. 111, 1366–1372 (1999). doi: 10.1063/1.479395
   Web of Science ®Google Scholar
• M. Douglas and N.M. Kroll, Ann. Phys. (NY) 82, 89–155 (1974). doi: 10.1016/0003-4916(74)90333-9
   Web of Science ®Google Scholar
• B.A. Hess, Phys. Rev. A 32, 756–763 (1985). doi: 10.1103/PhysRevA.32.756
   PubMed Web of Science ®Google Scholar
• W. Zou, M. Filatov and D. Cremer, Theor. Chem. Acc. 130, 633–644 (2011). doi: 10.1007/s00214-011-1007-8
   Web of Science ®Google Scholar
• D. Cremer, W. Zou and M. Filatov, WIREs Comput. Mol. Sci. 4, 436–467 (2014). doi: 10.1002/wcms.1181
   Google Scholar
• D. Peng and M. Reiher, Theor. Chem. Acc. 131, 1081 (2012). doi: 10.1007/s00214-011-1081-y
   Web of Science ®Google Scholar
• W. Zou, M. Filatov and D. Cremer, J. Chem. Phys. 134, 244117 (2011). doi: 10.1063/1.3603454
   PubMedGoogle Scholar
• W. Zou, M. Filatov and D. Cremer, J. Chem. Phys. 142, 214106 (2015). doi: 10.1063/1.4921915
   PubMed Web of Science ®Google Scholar
• W. Zou, M. Filatov and D. Cremer, J. Chem. Theory Comput. 8, 2617–2629 (2012). doi: 10.1021/ct300127e
   PubMed Web of Science ®Google Scholar
• W. Zou, M. Filatov and D. Cremer, J. Chem. Phys. 137, 084108 (2012).
   PubMed Web of Science ®Google Scholar
• M. Filatov, W. Zou and D. Cremer, Int. J. Quantum Chem. 114, 993–1005 (2014). doi: 10.1002/qua.24578
   Web of Science ®Google Scholar
• M. Filatov, W. Zou and D. Cremer, J. Phys. Chem. A 116, 3481–3486 (2012). doi: 10.1021/jp301224u
   PubMed Web of Science ®Google Scholar
• M. Filatov, W. Zou and D. Cremer, Curr. Inorg. Chem. 3, 284–290 (2013). doi: 10.2174/1877944103666140110230901
   Google Scholar
• M. Filatov, W. Zou and D. Cremer, J. Chem. Phys. 137, 054113 (2012).
   PubMedGoogle Scholar
• T. Yoshizawa, W. Zou and D. Cremer, J. Chem. Phys. 145, 184104 (2016). doi: 10.1063/1.4964765
   PubMed Web of Science ®Google Scholar
• T. Yoshizawa, W. Zou and D. Cremer, J. Chem. Phys. 146, 134109 (2017). doi: 10.1063/1.4979499
   PubMedGoogle Scholar
• M. Filatov, W. Zou and D. Cremer, J. Chem. Phys. 139, 014106 (2013). doi: 10.1063/1.4811776
   PubMed Web of Science ®Google Scholar
• L. Cheng and J. Gauss, J. Chem. Phys. 135, 084114 (2011).
   PubMed Web of Science ®Google Scholar
• L. Cheng and J. Gauss, J. Chem. Phys. 135, 244104 (2011).
   PubMed Web of Science ®Google Scholar
• L. Cheng, J. Gauss and J.F. Stanton, J. Chem. Phys. 139, 054105 (2013).
   PubMedGoogle Scholar
• Y.J. Franzke, N. Middendorf and F. Weigend, J. Chem. Phys. 148, 104110 (2018). doi: 10.1063/1.5022153
   PubMedGoogle Scholar
• E.G. Nadjakov, K.P. Marinova and Y. Gangrsky, At. Data Nucl. Data Tables 56, 133–157 (1994). doi: 10.1006/adnd.1994.1004
   Web of Science ®Google Scholar
• G. Fricke, C. Bernhardt, K. Heilig, L.A. Schaller, L. Schellenberg, E.B. Shera and C.W. de Jager, At. Data Nucl. Data Tables 60, 177–285 (1995). doi: 10.1006/adnd.1995.1007
   Web of Science ®Google Scholar
• L. Visscher and K.G. Dyall, At. Data Nuc. Data Tables 67, 207–224 (1997). doi: 10.1006/adnd.1997.0751
   Web of Science ®Google Scholar
• D. Andrae, Phys. Rep. 336, 413–525 (2000). doi: 10.1016/S0370-1573(00)00007-7
   Web of Science ®Google Scholar
• W. Liu and D. Peng, J. Chem. Phys. 131, 031104 (2009).
   PubMed Web of Science ®Google Scholar
• J.C. Boettger, Phys. Rev. B 62, 7809–7815 (2000). doi: 10.1103/PhysRevB.62.7809
   Web of Science ®Google Scholar
• B.A. Hess, C.M. Marian, U. Wahlgren and O. Gropen, Chem. Phys. Lett. 251, 365–371 (1996). doi: 10.1016/0009-2614(96)00119-4
   Web of Science ®Google Scholar
• B. Schimmelpfennig, AMFI: Atomic Mean Field Integral Program (University of Stockholm, Stockholm, 1996).
   Google Scholar
• J. Liu and L. Cheng, J. Chem. Phys. 148, 144108 (2018).
   PubMedGoogle Scholar
• H. Taketa, S. Huzinaga and K. O-ohata, J. Phys. Soc. Japan 21, 2313–2324 (1966). doi: 10.1143/JPSJ.21.2313
   Google Scholar
• E. Kraka, W. Zou, M. Filatov, T. Yoshizawa, J. Gräfenstein, D. Izotov, J. Gauss, Y. He, A. Wu, V. Polo, L. Olsson, Z. Konkoli, Z. He and D. Cremer, COLOGNE2016, Southern Methodist University, Dallas, TX 2016.
   Google Scholar
• J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865–3868 (1996). doi: 10.1103/PhysRevLett.77.3865
   PubMed Web of Science ®Google Scholar
• C. Adamo and V. Barone, J. Chem. Phys. 110, 6158–6170 (1998). doi: 10.1063/1.478522
   Web of Science ®Google Scholar
• T. Yanai, D.P. Tew and N.C. Handy, Chem. Phys. Lett. 393, 51–57 (2004). doi: 10.1016/j.cplett.2004.06.011
   Web of Science ®Google Scholar
• F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297–3305 (2005). doi: 10.1039/b508541a
   PubMed Web of Science ®Google Scholar
• T. Noro, M. Sekiya and T. Koga, Theor. Chem. Acc. 109, 85–90 (2003). doi: 10.1007/s00214-002-0425-z
   Web of Science ®Google Scholar
• T. Noro, M. Sekiya and T. Koga, Theor. Chem. Acc. 131, 1124 (2012). doi: 10.1007/s00214-012-1124-z
   Web of Science ®Google Scholar
• K.G. Dyall, Theor. Chem. Acc. 112, 403–409 (2004). doi: 10.1007/s00214-004-0607-y
   Web of Science ®Google Scholar
• K.G. Dyall, Theor. Chem. Acc. 115, 441–447 (2006). doi: 10.1007/s00214-006-0126-0
   Web of Science ®Google Scholar
• K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. 125, 97–100 (2010). doi: 10.1007/s00214-009-0717-7
   Web of Science ®Google Scholar
• F. Neese, Inorg. Chim. Acta 337, 181–192 (2002). doi: 10.1016/S0020-1693(02)01031-9
   Web of Science ®Google Scholar
• G. Tarczay, A.G. Császár, W. Klopper and H.M. Quiney, Mol. Phys. 99, 1769–1794 (2001). doi: 10.1080/00268970110073907
   Web of Science ®Google Scholar
• A. Kerridge, in Computational Methods in Lanthanide and Actinide Chemistry, edited by M. Dolg (John Wiley & Sons, Ltd, Chichester, UK, 2015), p. 122.
   Google Scholar
• P.R. Brady, J.F. Duncan and K.F. Mok, Proc. Roy. Soc. Lond. A 287 (1410), 343–362 (1965). doi: 10.1098/rspa.1965.0184
   Google Scholar
• E.D. Glendening, J.K. Badenhoop, A.E. Reed, J.E. Carpenter, J.A. Bohmann, C.M. Morales, C.R. Landis and F. Weinhold, NBO 6.0, Theoretical Chemistry Institute, University of Wisconsin: Madison 2013.
   Google Scholar
• E.D. Glendening, C.R. Landis and F. Weinhold, J. Comput. Chem. 34, 1429–1437 (2013). doi: 10.1002/jcc.23266
   PubMed Web of Science ®Google Scholar
• X. Wang, L. Andrews, S. Riedel and M. Kaupp, Angew. Chem. Int. Ed. 46, 8371–8375 (2007). doi: 10.1002/anie.200703710
   PubMed Web of Science ®Google Scholar
• L. Visscher, T.J. Lee and K.G. Dyall, J. Chem. Phys. 105, 8769–8776 (1996). doi: 10.1063/1.472655
   Web of Science ®Google Scholar
• S. Yabushita, Z. Zhang and R.M. Pitzer, J. Phys. Chem. A 103, 5791–5800 (1999). doi: 10.1021/jp9901242
   Web of Science ®Google Scholar
• H.S. Nataraj, M. Kállay and L. Visscher, J. Chem. Phys. 133, 234109 (2010). doi: 10.1063/1.3518712
   PubMed Web of Science ®Google Scholar
• F. Wang, J. Gauss and C. van Wüllen, J. Chem. Phys. 129, 064113 (2008).
   PubMed Web of Science ®Google Scholar
• L. Cheng and J. Gauss, J. Chem. Phys. 141, 164107 (2014).
   PubMedGoogle Scholar