Application of Relativistic Quantum Chemistry to the Electronic Energy Levels of the Uranyl Ion

Journal of Physical Chemistry A

Volumn 103, Issue 34, 1999, Pages 6880-6886

  Zhang, Zhiyong ^a,b   Pitzer, Russell M ^a  

^a OHIO STATE UNIVERSITY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000755730     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp991867q     Document Type: Article

References (85)

1. Handbook of Chemistry and Physics; CRC: Boca Raton, annual editions.
2. Günther, R. T. Archaeologia 1912, 63, 99-105.
3. Manley, J. J. Archaeologia 1912, 63, 106-108.
4. Caley, E. R. Isis 1948, 38, 190-193.
5. Klaproth, M. H. Chem. Ann. Freunde Naturl. 1789, No. 2, 387-403.
6. Péligot, E. J. Pharm. Sci. Accessoires 1841, 27, 525-535.
7. Péligot, E. Ann. Chim. Phys. 1842, 5, 5-47. See p 35.
8. n+ (n = l, 2). In General Properties. Criticality; Gmelin Handbook of Inorganic Chemistry, Uranium A6; Buschbeck, K.-C., Keller, C., Eds.; Springer: Berlin, 1983; pp 31-79.
9. Clark, D. L.; Keough, D. W.; Neu, M. P.; Runde, W. Uranium and Uranium Compounds. In Kirk-Othmer Encyclopedia of Chemical Technology, 4th ed.; Howe-Grant, M., Ed.; Wiley: New York, 1997; pp 638-694.
10. Jøgensen, C. K.; Reisfeld, R. Struct. Bonding (Berlin) 1982, 50, 121-171.
11. Weigel, F. Uranium. In The Chemistry of the Actinide Elements, 2nd ed.; Katz, J. J., Seaborg, G. T., Morss, L. R., Eds.; Chapman and Hall: London, 1986; pp 169-442.
12. Brewster, D. Trans. R. Soc. Edinburgh 1849, 16, 111-121.
13. Stokes, G. G. Philos. Trans. R. Soc. London 1852, 463-562.
14. Curie, D. Luminescence in Crystals; G. F. J. Garlick, Translator; Methuen: London, 1963; p 31; Luminescence Cristalline; Dunod: Paris, 1960; p 37.
15. Curie, D. Luminescence in Crystals; G. F. J. Garlick, Translator; Methuen: London, 1963; p 31; Luminescence Cristalline; Dunod: Paris, 1960; p 37.
16. Knight, D. M. Antoine-César Becquerel. In Dictionary of Scientific Biography; Gillispie, C. C., Ed.; Scribner: New York, 1981 ; pp 557-558.
17. Becquerel, E. C. R. Hebd. Seances Acad. Sci. 1872, 75, 296-303.
18. Becquerel, H. C. R. Hebd. Seances Acad. Sci. 1885, 101, 1252-1256.
19. Becquerel, H. C. R. Hebd. Seances Acad. Sci. 1896, 122, 420-421.
20. Becquerel, H.; Becquerel, J.; Kamerlingh-Onnes, H. Versl. Gewone Vergad. Afd. Natuurkd., K. Ned. Akad. Wet. 1909, 12, 76-88.
21. Nichols, E. L.; Howes, H. L. Fluorescence of the Uranyl Salts; Carnegie Institute of Washington, 1919.
22. Denning, R. G.; Snellgrove, T. R.; Woodwark, D. R. Mol. Phys. 1975, 30, 1819-1828.
23. Barker, T. J.; Denning, R. G.; Thorne, R. G. Inorg. Chem. 1987, 26, 1721-1732.
24. Dieke, G. H.; Van Heel, A. C. S. Versl. Gewone Vergad. Afd. Natuurkd., K. Ned. Akad. Wet. 1925, 28, 953-954.
25. Freed, S.; Kasper, C. J. Am. Chem. Soc. 1930, 52, 4671-4679.
26. Fankuchen, I. Z Krystallogr. 1935, 91, 473-479.
27. Moerman, N. F.; Kraak, H. H. Recl. Trav. Chim. Pays-Bas 1939, 58, 34-38.
28. Dieke, G. H.; Duncan, A. B. F. Spectroscopic Properties of Uranium Compounds; National Nuclear Energy Series, Division III, Vol. 2; McGraw-Hill: New York, 1949.
29. Kasha, M. J. Chem. Phys. 1949, 17, 349-349.
30. Görller-Walrand, C.; Vanquickenbourne, L. G. J. Chem. Phys. 1971, 54, 4178-4186.
31. Denning, R. G. Struct. Bonding (Berlin) 1992, 79, 215-277.
32. Connick, R. E.; Hugus, Z. Z. J. Am Chem. Soc. 1952, 74, 6012-6015.
33. Eisenstein, J. C.; Pryce, M. H. L. Proc. R. Soc. London 1955, A229, 20-38.
34. Jørgensen, C. K. Acta Chem. Scand. 1957, 11, 166-178.
35. Rabinowitch, E.; Belford, R. L. Spectroscopy and Photochemistry of Uranyl Compounds; Pergamon: New York, 1964.
36. Bucholz, C. F. Neues Allg. J. Chem. 1805, 4, 134-160.
37. Ebelmen Ann. Chim. Phys. 1842, 5, 189-223.
38. Bell, J. T.; Biggers, R. E. J. Mol. Spectrosc. 1968, 25, 312-329.
39. Görller-Walrand, C.; Vanquickenbourne, L. G. J. Chem. Phys. 1972, 57, 1436-1440.
40. Watkin, D. J.; Denning, R. G.; Prout, K. Acta Crystallogr. 1991, C47, 2517-2519.
41. Denning, R. G.; Snellgrove, T. R.; Woodwark, D. R. Mol. Phys. 1976, 32, 419-442.
42. Denning, R. G.; Snellgrove, T. R.; Woodwark, D. R. Mol. Phys. 1979, 37, 1109-1143.
43. Denning, R. G.; Morrison, I. D. Chem. Phys. Lett. 1991, 180, 101-104.
44. Barker, T. J.; Denning, R. G.; Thorne, R. G. Inorg. Chem. 1992, 31, 1344-1353.
45. Boring, M.; Wood, J. H.; Moskowitz, J. W. J. Chem. Phys. 1975, 63, 638-642.
46. Yang, C. Y.; Johnson, K. H.; Horsley, J. A. J. Chem. Phys. 1978, 68, 1001-1005.
47. Boring, M; Wood, J. H. J. Chem. Phys. 1979, 71, 392-399.
48. Wood, J. H.; Boring, M.; Woodruff, S. B. J. Chem. Phys. 1981, 74, 5225-5233.
49. Pershina, V. G.; lonova, G. V.; Suraeva, N. I. Sov. Radiochem. 1990, 31, 386-391.
50. Ellis, D. E.; Rosén, A.; Walch, P. F. Int. J. Quantum Chem., Symp. 1975, 9, 351-358.
51. Walch, P. F.; Ellis, D. E. J. Chem. Phys. 1976, 65, 2387-2392.
52. DeKock, R. L.; Baerends, E. J.; Boerrigter, P. M.; Snijders, J. G. Chem. Phys. Lett. 1984, 105, 308-316.
53. Wadt, W. R. J. Am. Chem. Soc. 1981, 103, 6053-6057.
54. Pyykkö, P.; Li, J.; Runeberg, N. J. Phys. Chem. 1994, 98, 4809-4813.
55. Craw, J. S.; Vincent, M. A.; Hillier, I. H.; Wallwork, A. L. J. Phys. Chem. 1995, 99, 10181-10185.
56. Cornehl, H. H.; Heinemann, C.; Marçalo, J.; Pires de Matos, A.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1996, 35, 891-894.
57. Tatsumi, K.; Hoffmann, R. Inorg. Chem. 1980, 19, 2656-2658.
58. Pyykkö, P.; Lohr, L. L. Inorg. Chem. 1981, 20, 1950-1959.
59. Pyykkö, P.; Laaksonen, L. J. Phys. Chem. 1984, 88, 4892-4895.
60. Pyykkö, P.; Laakkonen, L. J.; Tatsumi, K. Inorg. Chem. 1989, 28, 1801-1805.
61. Wahlgren, U.; Schimmelpfennig, B.; Jusuf, S.; Stromsnes, H.; Gropen, O.; Maron, L. Chem. Phys. Lett. 1998, 287, 525-530.
62. Ismail, N.; Heully, J.-L.; Saue, T.; Daudey, J.-P.; Marsden, C. J. Chem. Phys. Lett. 1999, 300, 296-302.
63. de Jong, W. A.; Visscher, L.; Nieuwpoort, W. C. THEOCHEM 1999, 458, 41-52.
64. Dyall, K. G. Mol. Phys. 1999, 96, 511-518.
65. Ermler, W. C.; Ross, R. B.; Christiansen, P. A. Adv. Quantum Chem. 1988, 19, 139-182.
66. Dolg, M.; Stoll, H. Electronic Structure Calculations for Molecules containing Lanthanide Atoms. In Handbook on the Physics and Chemistry of Rare Earths; Gschneider, K. A., Eyring, L., Eds.; Elsevier: Amsterdam, 1995; Vol. 22, pp 607-729.
67. Balasubramanian, K. Relativistic Effects in Chemistry: Part A, Theory and Techniques; Wiley: New York, 1997.
68. Morokuma, K.; Yamashita, K.; Yabushita. S. Potential Energy Surfaces of Several Elementary Chemical Reactions. In Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules; Laganà, A., Ed.; Kluwer: Dordrecht, 1989; pp 37-56.
69. Yabushita, S.; Zhang, Z.; Pitzer, R. M. J. Phys. Chem. A 1999, 103, 5791-5800.
70. See www.clarkson.edu/̃pac/reps.html for complete references and a library of potentials.
71. Ermler, W. C; Ross. R. B.; Christiansen, P. A. Int. J. Quantum Chem. 1991, 40, 829-846.
72. Lee, Y. S.; Ermler, W. C.; Pitzer, K. S. J. Chem. Phys. 1977, 67, 5861-5876.
73. Christiansen, P. A.; Lee, Y. S.; Pitzer, K. S. J. Chem. Phys. 1979, 71, 4445-4450.
74. Christiansen, P. A.; Ermler, W. C.; Pitzer, K. S. Annu. Rev. Phys. Chem. 1985, 36, 407-432.
75. Ross, R. B.; Ermler, W. C.; Christiansen, P. A. J. Chem. Phys. 1986, 84, 3297-3300.
76. Condon, E. U.; Shortley, G. H. The Theory of Atomic Spectra; Cambridge University Press: Cambridge, 1935.
77. Shavitt, I. Unitary Group Approach to Configuration Interaction Calculations of the Electronic Structure of Atoms and Molecules. In Mathematical Frontiers in Computational Chemical Physics; Truhlar, D. G., Ed.; Springer: Berlin, 1988; pp 300-349.
78. See www.itc.univie.ac.at/̃hans/Columbus/Columbus.html for information and references on the COLUMBUS programs.
79. See Chang, A. H. H.; Pitzer, R. M. J. Am. Chem. Soc. 1989, 111, 2500-2507 and ref 47 therein.
80. Blaudeau, J.; Brozell, S.; Matsika, S.; Zhang, Z.; Pitzer, R. M. Atomic Orbital Basis Sets for Use with Effective Core Potentials. Int. J. Quantum Chem., submitted for publication.
81. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007-1023.
82. Wallace, N. M.; Blaudeau, J. P.; Pitzer, R. M. Int. J. Quantum Chem. 1991, 40, 789-796.
83. Pitzer, R. M. QCPE 1987, 587.
84. Jørgensen, C. K. Adv. Chem. Phys. 1963, 5, 33-146.
85. Jørgensen, C. K. Prog. Inorg. Chem. 1970, 12, 101-158.