Excitation energies from relativistic coupled-cluster theory of general excitation rank: Initial implementation and application to the silicon atom and to the molecules XH (X = As, Sb, Bi)

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 86, Issue 1, 2012, Pages

  Hubert, Mickaël ^a   Sørensen, Lasse K ^b   Olsen, Jeppe ^b   Fleig, Timo ^a  

^a UNIVERSITÉ PAUL SABATIER   (France)

^b AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

CLUSTER OPERATOR; EXPERIMENTAL VALUES; FERMI VACUUM; HEAVY ELEMENTS; REFERENCE STATE; RELATIVISTIC COUPLED-CLUSTER THEORY; RELATIVISTIC EFFECTS; SILICON ATOMS; SPECIAL RELATIVITY; SPIN ORBIT INTERACTIONS; VERTICAL EXCITATION ENERGY;

CHEMICAL ELEMENTS; ELECTRON CORRELATIONS; EXCITATION ENERGY;

MOLECULES;

EID: 84863824417     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.86.012503     Document Type: Article

References (53)

1. J. Doyle, B. Friedrich, R. V. Krems, and F. Masnou-Seeuws, Eur. Phys. J. D EPJDF6 1434-6060 10.1140/epjd/e2004-00151-x 31, 149 (2004). (Pubitemid 40076355)
2. W. C. Stwalley, P. L. Gould, and E. E. Eyler, in Cold Molecules, edited by, R. V. Krems, W. C. Stwalley, and, B. Friedrich, (CRC Press, Boca Raton, 2009), Chap. 5.
3. M. Asplund, N. Grevesse, A. J. Sauval, and P. Scott, Annu. Rev. Astron. Astrophys. ARAAAJ 0066-4146 10.1146/annurev.astro.46.060407.145222 47, 481 (2009).
4. P. S. Barklem, A. K. Belyaev, M. Guitou, N. Feautrier, F. X. Gadéa, and A. Spielfiedel, Astron. Astrophys. AAEJAF 0004-6361 10.1051/0004-6361/201116745 530, A94 (2011).
5. E. D. Commins, Adv. At., Mol., Opt. Phys. 1049-250X 10.1016/S1049- 250X(08)60110-X 40, 1 (1999).
6. A. E. Leanhardt, J. L. Bohn, H. Loh, P. Maletinsky, E. R. Meyer, L. C. Sinclair, R. P. Stutz, and E. A. Cornell, J. Mol. Spectrosc. 0022-2852 10.1016/j.jms.2011.06.007 270, 1 (2011).
7. V. V. Ivanov, D. I. Lyakh, and L. Adamowicz, in Recent Progress in Coupled Cluster Methods, edited by, P. ársky, J. Paldus, and, J. Pittner, Vol. 11, (Springer, Heidelberg, Germany, 2010), Chap. 9.
8. Recent Progress in Coupled Cluster Methods, edited by P. ársky, J. Paldus, and J. Pittner (Springer, Heidelberg, 2010).
9. T. Fleig, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2011.06.032 395, 2 (2012).
10. L. Visscher, E. Eliav, and U. Kaldor, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1415746 115, 9720 (2001). (Pubitemid 34000269)
11. E. Eliav, M. J. Vilkas, Y. Ishikawa, and U. Kaldor, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1929727 122, 224113 (2005). (Pubitemid 40844864)
12. S. Hirata, T. Yanai, R. J. Harrison, M. Kamija, and P.-D. Fang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2423005 126, 024104 (2007). (Pubitemid 46127250)
13. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464746 98, 7029 (1993).
14. M. Musial and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2982788 129, 134105 (2008).
15. P. A. Christiansen and K. S. Pitzer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.439995 73, 5160 (1980).
16. T. Fleig, in Relativistic Methods for Chemists, edited by, M. Barysz, and, Y. Ishikawa, Vol. 10, (Springer, Heidelberg, 2010), Chap. 10.
17. T. Zeng, D. G. Fedorov, and M. Klobukowski, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3211955 131, 124109 (2009).
18. S. Knecht, H. J. Aa Jensen, and T. Fleig, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3276157 132, 014108 (2010).
19. J. Olsen and P. Jørgensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.448223 82, 3235 (1984).
20. H. Koch and P. Jørgensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.458814 93, 3333 (1990).
21. K. Emrich, Nucl. Phys. A NUPABL 0375-9474 10.1016/0375-9474(81)90179-2 351, 379 (1981).
22. K. Hald, P. Jørgensen, J. Olsen, and M. Jaszuński, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1379332 115, 671 (2001). (Pubitemid 32680600)
23. T. Fleig, L. K. Sørensen, and J. Olsen, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-007-0265-y 118, 347 (2007);
24. T. Fleig, L. K. Sørensen, and J. Olsen, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-007-0381-8 118, 979 (E) (2007).
25. L. K. Sørensen, T. Fleig, and J. Olsen, Z. Phys. Chem. 0942-9352 10.1524/zpch.2010.6130 224, 671 (2010).
26. L. K. Sørensen, J. Olsen, and T. Fleig, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3592148 134, 214102 (2011).
27. T. Fleig, J. Olsen, and C. M. Marian, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1349076 114, 4775 (2001). (Pubitemid 32293247)
28. T. Saue and H. J. Aa Jensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479958 111, 6211 (1999).
29. L. Visscher and T. Saue, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1288371 113, 3996 (2000).
30. dirac, a relativistic ab initio electronic structure program, Release DIRAC10 (2010), written by T. Saue, L. Visscher, and H. J. Aa Jensen, with new contributions from R. Bast, K. G. Dyall, U. Ekstrøm, E. Eliav, T. Enevoldsen, T. Fleig, A. S. P. Gomes, J. Henriksson, M. Ilia, Ch. R. Jacob, S. Knecht, H. S. Nataraj, P. Norman, J. Olsen, M. Pernpointner, K. Ruud, B. Schimmelpfennig, J. Sikkema, A. Thorvaldsen, J. Thyssen, S. Villaume, and S. Yamamoto.
31. T. Fleig, J. Olsen, and L. Visscher, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1590636 119, 2963 (2003).
32. O. Christiansen, H. Koch, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(96)00394-6 256, 185 (1996).
33. J. Olsen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1290005 113, 7140 (2000). (Pubitemid 32021211)
34. B. O. Roos, R. Lindh, P.-. Malmqvist, V. Veryazov, and P. O. Widmark, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp031064+ 108, 2851 (2005).
35. K. G. Dyall, Theor. Chim. Acta TCACFW 1432-881X 10.1007/s00214-003-0433-7 109, 284 (2003).
36. K. G. Dyall, Theor. Chim. Acta TCACFW 1432-881X 10.1007/s00214-006-0126-0 115, 441 (2006). (Pubitemid 43736256)
37. Thom. H. Dunning, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989).
38. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure (Van Nostrand Reinhold, New York, 1979).
39. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (data prepared by J. W. Gallagher and R. D. Johnson, III) in NIST Chemistry WebBook, edited by, P. J. Linstrom, and, W. G. Mallard, NIST Standard Reference Database Number 69, (National Institute of Standards and Technology, Gaithersburg) http://webbook.nist.gov (retrieved December 10, 2008).
40. R. J. Bartlett and M. Musial, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.79.291 79, 291 (2007). (Pubitemid 46346056)
41. A. Köhn and J. Olsen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2364491 125, 174110 (2006). (Pubitemid 44707822)
42. S. Knecht, H. J. Aa Jensen, and T. Fleig, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2805369 128, 014108 (2008).
43. T. Fleig, H. J. Aa Jensen, J. Olsen, and L. Visscher, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2176609 124, 104106 (2006).
44. Stefan Knecht (Odense) (unpublished).
45. J. Loras, S. Knecht, and T. Fleig (unpublished).
46. Jessica Loras, Master thesis, Laboratory of Quantum Chemistry and Quantum Physics (LCPQ), University Paul Sabatier, Toulouse, 2011.
47. U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478523 110, 6171 (1999).
48. T. Fleig, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.72.052506 72, 052506 (2005). (Pubitemid 41776137)
49. J.-B. Rota, S. Knecht, T. Fleig, D. Ganyushin, T. Saue, F. Neese, and H. Bolvin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3636084 135, 114106 (2011).
50. E. Clementi and D. L. Raimondi, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1733573 38, 2686 (1963).
51. J.-P. Desclaux, At. Data Nucl. Data Tables ADNDAT 0092-640X 10.1016/0092-640X(73)90020-X 12, 311 (1973).
52. K. G. Dyall, Introduction to Relativistic Quantum Chemistry (Chemistry Department, University of Odense, Denmark, 1995).
53. W. C. Martin and R. Zalubas, J. Phys. Chem. Ref. Data JPCRBU 0047-2689 10.1063/1.555685 12, 323 (1983).