Electronic structure of CeF from frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory

Journal of Chemical Physics

Volumn 128, Issue 21, 2008, Pages

  Tatewaki, Hiroshi ^a   Yamamoto, Shigeyoshi ^b   Watanabe, Yoshihiro ^c   Nakano, Haruyuki ^c,d  

^a NAGOYA CITY UNIVERSITY   (Japan)

^b CHUKYO UNIVERSITY   (Japan)

^c KYUSHU UNIVERSITY   (Japan)

^d JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; ELECTRIC EXCITATION; ELECTRONIC STRUCTURE; EXCITED STATES; MICROFLUIDICS; MOLECULAR STRUCTURE; MOLECULES; PERTURBATION TECHNIQUES; QUANTUM CHEMISTRY; RHENIUM;

AMERICAN INSTITUTE OF PHYSICS (AIP); CORRESPONDING STATES; ELECTRONIC ANGULAR MOMENTUM; EXPERIMENTAL VALUES; FROZEN CORE APPROXIMATIONS; LIGAND FIELD THEORY (LFT); MOLECULAR AXIS; PERTURBATION THEORY (PT); POLARIZATION FUNCTIONS; SPECTROSCOPIC CONSTANTS; VALENCE ELECTRONS;

GROUND STATE;

EID: 44849123475     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2924118     Document Type: Article

References (46)

1. W. C. Martin, R. Zalubas, and L. Hagan, Atomic Energy Levels-The Rare-Earth Elements, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. (U.S. GPO, Washington, DC, 1978), Vol. 60.
2. L. A. Kaledin, C. Linton, T. E. Clarke, and R. W. Field, J. Mol. Spectrosc. 154, 417 (1992).
3. A. L. Kaledin, M. C. Heaven, R. W. Field, and L. A. Kaledin, J. Mol. Spectrosc. 179, 310 (1996).
4. H. Moriyama, Y. Watanabe, H. Nakano, and H. Tatewaki, J. Phys. Chem. A 112, 2683 (2008).
5. Y. Wasada-Tsutsui, Y. Watanabe, and H. Tatewaki, J. Phys. Chem. A 111, 8877 (2007).
6. H. Tatewaki, Y. Watanabe, S. Yamamoto, and E. Miyoshi, J. Chem. Phys. 125, 044309 (2006).
7. Y. Watanabe and O. Matsuoka, J. Chem. Phys. 109, 8182 (1998).
8. Y. Watanabe and O. Matsuoka, J. Chem. Phys. 116, 9585 (2002).
9. M. Dolg and H. Stoll, Theor. Chim. Acta 75, 369 (1989).
10. D. Dai, L. Li, J. Ren, and M.-H. Whangbo, J. Chem. Phys. 108, 3479 (1998).
11. D. J. W. Lumley, Ph.D. thesis, Oxford University, U.K., 1977.
12. R. M. Clements and R. F. Barrow, J. Mol. Spectrosc. 107, 119 (1984).
13. M. C. McCarthy and R. W. Field, J. Chem. Phys. 96, 7237 (1992).
14. Y. Azuma, W. J. Childs, and K. L. Menningen, J. Mol. Spectrosc. 145, 413 (1991).
15. J. C. Bloch, M. C. McCarthy, R. W. Field, and L. A. Kaledin, J. Mol. Spectrosc. 177, 251 (1996).
16. B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980).
17. H. Nakano, J. Chem. Phys. 99, 7983 (1992).
18. M. Miyajima, Y. Watanabe, and H. Nakano, J. Chem. Phys. 124, 044101 (2006).
19. S. Huzinaga, J. Andzelm, M. Klobukowski, E. Radzio-Andzelm, Y. Sakai, and H. Tatewaki, Gaussian Basis Sets for Molecular Calculations (Elsevier, Amsterdam, 1984).
20. T. Koga, H. Tatewaki, and O. Matsuoka, J. Chem. Phys. 117, 7813 (2002).
21. T. Koga, H. Tatewaki, and O. Matsuoka, J. Chem. Phys. 115, 3561 (2001).
22. G. E. Brown and D. G. Ravenhall, Proc. R. Soc. London, Ser. A 208, 552 (1951).
23. M. H. Mittleman, Phys. Rev. A 4, 893 (1971).
24. J. Sucher, Phys. Rev. A 22, 348 (1980).
25. G. Hardekopf and J. Sucher, Phys. Rev. A 30, 703 (1984).
26. B. A. Hess, Phys. Rev. A 33, 3742 (1986).
27. L. Visscher, in Relativistic Electronic Structure Theory, Part I. Fundamentals, ed., P. Schwerdtfeger, (Elsevier, Amsterdam, 2002), p. 291.
28. T. H. Schucan and H. Weidenmüller, Ann. Phys. (N.Y.) 73, 108 (1972).
29. T. H. Schucan and H. Weidenmüller, Ann. Phys. (N.Y.) 76, 483 (1973).
30. H. A. Witek, Y.-K. Choe, and K. Hirao, J. Comput. Chem. 23, 957 (2002).
31. B. Numerov, Publ. Obs. Astrophys. Cent. Russ. 2, 188 (1933).
32. J. M. Thijssen, Computational Physics (Cambridge University Press, Cambridge, 1999).
33. I. J. Schoenberg, Q. Appl. Math. 4, 45 (1946).
34. I. J. Schoenberg, Q. Appl. Math. 4, 112 (1946).
35. A. Ralston and P. Rabinowitz, A First Course in Numerical Analysis, 2nd ed., (McGraw-Hill, New York, 1978).
36. I. Shavitt, in Modern Theoretical Chemistry, edited by, H. F. Shaefer III, (Plenum, New York, 1977), Vol. 3, see also references included in.
37. As quoted in CRC Handbook of Chemistry and Physics, edited by, R. C. Weast, D. R. Lide, M. J. Astle, and, W. H. Beyer, 70th ed. (CRC, Boca Raton, 1989).
38. S. F. Boys and F. Bernardy, Mol. Phys. 19, 533 (1970).
39. A. Meunier, B. Levy, and G. Berthier, Theor. Chim. Acta 29, 167 (1973).
40. M. Urban and P. Hobza, Theor. Chim. Acta 36, 215 (1973).
41. K. Faegri, Jr., Theor. Chem. Acc. 105, 252 (2001).
42. H. Tatewaki and Y. Mochizuki, Theor. Chem. Acc. 109, 40 (2003).
43. H. Tatewaki, T. Koga, and Y. Mochizuki, Chem. Phys. Lett. 375, 399 (2003).
44. H. Tatewaki and Y. Watanabe, J. Chem. Phys. 121, 4528 (2004).
45. R. L. A. Haiduke, A. B. F. da Silva, J. Comput. Chem. 27, 61 (2006).
46. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955).