Photoelectron spectroscopy and theoretical studies of UF 5 - and UF 6 -

Journal of Chemical Physics

Volumn 136, Issue 19, 2012, Pages

  Dau, Phuong Diem ^a   Su, Jing ^b   Liu, Hong Tao ^a   Huang, Dao Ling ^a   Wei, Fan ^b   Li, Jun ^b   Wang, Lai Sheng ^a  

^a BROWN UNIVERSITY   (United States)

^b TSINGHUA UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

5F ELECTRONS; AB INITIO THEORY; CROSS SECTION; DENSITY FUNCTIONALS; ELECTRON DETACHMENT ENERGIES; FRANCK-CONDON FACTORS; GEOMETRY CHANGE; HIGHEST OCCUPIED MOLECULAR ORBITAL; NEUTRAL GROUND STATE; PHOTOELECTRON SPECTRUM; PHOTON ENERGY; QUANTUM CALCULATION; THEORETICAL STUDY; TRIPLET STATE; VIBRATIONAL PROGRESSIONS;

CALCULATIONS; ELECTROSPRAY IONIZATION; GROUND STATE; NEGATIVE IONS; QUANTUM CHEMISTRY;

PHOTOELECTRON SPECTROSCOPY;

EID: 84861714063     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4716182     Document Type: Article

References (96)

1. L. R. Morss, N. M. Edelstein, and J. Fuger, The Chemistry of the Actinide and Transactinide Elements (Springer, Dordrecht, The Netherlands, 2006), Vol. 1.
2. R. B. King, Inorg. Chem. 30, 4437 (1991). 10.1021/ic00023a030
3. M. Straka, P. Hrobarik, and M. Kaupp, J. Am. Chem. Soc. 127, 2591 (2005). 10.1021/ja044982+
4. H. M. Seip, Acta Chem. Scand. 19, 1955 (1965). 10.3891/acta.chem.scand. 19-1955
5. J. H. Levy, J. C. Taylor, and P. W. Wilson, J. Chem. Soc. Dalton Trans. 3, 219 (1976). 10.1039/dt9760000219
6. J. H. Levy, J. C. Taylor, and A. B. Waugh, J. Fluorine Chem. 23, 29 (1983). 10.1016/S0022-1139(00)81276-2
7. P. Pyykkö and J. P. Desclaux, Chem. Phys. 34, 261 (1978). 10.1016/0301-0104(78)80041-X
8. M. Straka, M. Patzschke, and P. Pyykkö, Theor. Chem. Acc. 109, 332 (2003). 10.1007/s00214-003-0441-7
9. G. W. Chantry, H. A. Gebbie, A. G. Hamlin, and B. Lomas, Infrared Phys. 10, 95 (1970). 10.1016/0020-0891(70)90004-7
10. H. H. Claassen, G. L. Goodman, J. H. Holloway, and H. Selig, J. Chem. Phys. 53, 341 (1970). 10.1063/1.1673786
11. Y. M. Bosworth, R. J. H. Clark, and D. M. Rippon, J. Mol. Spectrosc. 46, 240 (1973). 10.1016/0022-2852(73)90040-4
12. R. S. Mcdowell, L. B. Asprey, and R. T. Paine, J. Chem. Phys. 61, 3571 (1974). 10.1063/1.1682537
13. K. R. Kunze, R. H. Hauge, D. Hamill, and J. L. Margrave, J. Chem. Phys. 65, 2026 (1976). 10.1063/1.433256
14. R. T. Paine, R. S. Mcdowell, L. B. Asprey, and L. H. Jones, J. Chem. Phys. 64, 3081 (1976). 10.1063/1.432574
15. E. R. Bernstein and G. R. Meredith, Chem. Phys. 24, 289 (1977). 10.1016/0301-0104(77)85089-1
16. J. C. Miller, S. W. Allison, and L. Andrews, J. Chem. Phys. 70, 3524 (1979). 10.1063/1.437888
17. G. L. Depoorter and C. K. Roferdepoorter, Spectrosc. Lett. 8, 521 (1975). 10.1080/00387017508067354
18. R. Mcdiarmid, J. Chem. Phys. 65, 168 (1976). 10.1063/1.432813
19. W. B. Lewis, L. B. Asprey, L. H. Jones, R. S. Mcdowell, S. W. Rabideau, A. H. Zeltmann, and R. T. Paine, J. Chem. Phys. 65, 2707 (1976). 10.1063/1.433414
20. R. Rianda, R. P. Frueholz, and A. Kuppermann, J. Chem. Phys. 70, 1056 (1979). 10.1063/1.437522
21. D. C. Cartwright, S. Trajmar, A. Chutjian, and S. Srivastava, J. Chem. Phys. 79, 5483 (1983). 10.1063/1.445666
22. N. Martensson, P. A. Malmquist, and S. Svensson, Chem. Phys. Lett. 100, 375 (1983). 10.1016/0009-2614(83)80290-5
23. N. Martensson, P. A. Malmquist, S. Svensson, and B. Johansson, J. Chem. Phys. 80, 5458 (1984). 10.1063/1.446654
24. W. Kuchle, M. Dolg, H. Stoll, and H. Preuss, J. Chem. Phys. 100, 7535 (1994). 10.1063/1.466847
25. P. J. Hay and R. L. Martin, J. Chem. Phys. 109, 3875 (1998). 10.1063/1.476988
26. E. Vanlenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 99, 4597 (1993). 10.1063/1.466059
27. G. Schreckenbach and G. A. Shamov, Acc. Chem. Res. 43, 19 (2010). 10.1021/ar800271r
28. D. H. Maylotte, R. L. Stpeters, and R. P. Messmer, Chem. Phys. Lett. 38, 181 (1976). 10.1016/0009-2614(76)80285-0
29. P. J. Hay, W. R. Wadt, L. R. Kahn, R. C. Raffenetti, and D. H. Phillips, J. Chem. Phys. 71, 1767 (1979). 10.1063/1.438528
30. D. A. Case and C. Y. Yang, J. Chem. Phys. 72, 3443 (1980). 10.1063/1.439605
31. S. Larsson, J. S. Tse, J. L. Esquivel, and A. T. Kai, Chem. Phys. 89, 43 (1984). 10.1016/0301-0104(84)85295-7
32. S. Larsson and P. Pyykkö, Chem. Phys. 101, 355 (1986). 10.1016/0301-0104(86)85071-6
33. M. Pepper and B. E. Bursten, Chem. Rev. 91, 719 (1991). 10.1021/cr00005a005
34. J. Onoe, K. Takeuchi, H. Nakamatsu, T. Mukoyama, R. Sekine, B. I. Kim, and H. Adachi, J. Chem. Phys. 99, 6810 (1993). 10.1063/1.465824
35. N. Kaltsoyannis and B. E. Bursten, Inorg. Chem. 34, 2735 (1995). 10.1021/ic00114a036
36. M. Seth, M. Dolg, P. Fulde, and P. Schwerdtfeger, J. Am. Chem. Soc. 117, 6597 (1995). 10.1021/ja00129a026
37. W. A. de Jong and W. C. Nieuwpoort, Int. J. Quantum Chem. 58, 203 (1996). 10.1002/(SICI)1097-461X(1996)58:2203::AID-QUA9>3.0.CO;2-1
38. G. L. Malli and J. Styszynski, J. Chem. Phys. 104, 1012 (1996). 10.1063/1.470825
39. J. Onoe, J. Phys. Soc. Jpn. 66, 2328 (1997). 10.1143/JPSJ.66.2328
40. E. R. Batista, R. L. Martin, and P. J. Hay, J. Chem. Phys. 121, 11104 (2004). 10.1063/1.1811607
41. E. R. Batista, R. L. Martin, P. J. Hay, J. E. Peralta, and G. E. Scuseria, J. Chem. Phys. 121, 2144 (2004). 10.1063/1.1768518
42. J. E. Peralta, E. R. Batista, G. E. Scuseria, and R. L. Martin, J. Chem. Theory Comput. 1, 612 (2005). 10.1021/ct050047g
43. X. Y. Cao and M. Dolg, Coord. Chem. Rev. 250, 900 (2006). 10.1016/j.ccr.2006.01.003
44. G. A. Shamov, G. Schreckenbach, and T. N. Vo, Chem. Eur J. 13, 4932 (2007). 10.1002/chem.200601244
45. D. A. Pantazis and F. Neese, J. Chem. Theory Comput. 7, 677 (2011). 10.1021/ct100736b
46. A. Perez-Villa, J. David, P. Fuentealba, and A. Restrepo, Chem. Phys. Lett. 507, 57 (2011). 10.1016/j.cplett.2011.03.064
47. F. Wei, G. S. Wu, W. H. E. Schwarz, and J. Li, J. Chem. Theory Comput. 7, 3223 (2011). 10.1021/ct2000233
48. H. Xiao and J. Li, Chinese J. Struct. Chem. 27, 967 (2008).
49. L. Gagliardi, A. Willetts, C. K. Skylaris, N. C. Handy, S. Spencer, A. G. Ioannou, and A. M. Simper, J. Am. Chem. Soc. 120, 11727 (1998). 10.1021/ja9811492
50. Y. K. Han and K. Hirao, J. Chem. Phys. 113, 7345 (2000). 10.1063/1.1312827
51. M. J. Reisfeld and G. A. Crosby, Inorg. Chem. 4, 65 (1965). 10.1021/ic50023a014
52. D. D. Koelling, D. E. Ellis, and R. J. Bartlett, J. Chem. Phys. 65, 3331 (1976). 10.1063/1.433507
53. M. Boring and H. G. Hecht, J. Chem. Phys. 69, 112 (1978). 10.1063/1.436394
54. A. Rosen, Chem. Phys. Lett. 55, 311 (1978). 10.1016/0009-2614(78)87026-2
55. M. Boring and J. H. Wood, J. Chem. Phys. 71, 32 (1979). 10.1063/1.438075
56. P. Pyykkö and L. L. Lohr, Inorg. Chem. 20, 1950 (1981). 10.1021/ic50221a002
57. P. J. Hay, J. Chem. Phys. 79, 5469 (1983). 10.1063/1.445665
58. M. Boring, J. H. Wood, and J. W. Moskowitz, J. Chem. Phys. 61, 3800 (1974). 10.1063/1.1682568
59. L. H. Jones and S. Ekberg, J. Chem. Phys. 67, 2591 (1977). 10.1063/1.435227
60. W. R. Wadt and P. J. Hay, J. Am. Chem. Soc. 101, 5198 (1979). 10.1021/ja00512a015
61. K. C. Kim, R. Fleming, and D. Seitz, Chem. Phys. Lett. 63, 471 (1979). 10.1016/0009-2614(79)80692-2
62. W. W. Rice, F. B. Wampler, R. C. Oldenborg, W. B. Lewis, J. J. Tiee, and R. T. Pack, J. Chem. Phys. 72, 2948 (1980). 10.1063/1.439495
63. K. C. Kim and G. A. Laguna, Chem. Phys. Lett. 82, 292 (1981). 10.1016/0009-2614(81)85158-5
64. R. N. Compton, J. Chem. Phys. 66, 4478 (1977). 10.1063/1.433699
65. S. E. Haywood, L. D. Doverspike, and R. L. Champion, J. Chem. Phys. 74, 2845 (1981). 10.1063/1.441457
66. J. L. Beauchamp, J. Chem. Phys. 64, 929 (1976). 10.1063/1.432285
67. L. N. Sidorov, E. V. Skokan, M. I. Nikitin, and I. D. Sorokin, Int. J. Mass Spectrom. Ion Process. 35, 215 (1980). 10.1016/0020-7381(80)80075-1
68. A. Y. Borshchevskii, O. V. Boltalina, I. D. Sorokin, and L. N. Sidorov, J. Chem. Thermodyn. 20, 523 (1988). 10.1016/0021-9614(88)90080-8
69. L. S. Wang, C. F. Ding, X. B. Wang, and S. E. Barlow, Rev. Sci. Instrum. 70, 1957 (1999). 10.1063/1.1149694
70. C. G. Ning, X.-G. Xiong, Y. L. Wang, J. Li, and L. S. Wang, Phys. Chem. Chem. Phys. (in press). 10.1039/C2CP23490D
71. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
72. C. F. Guerra, J. G. Snijders, G. te Velde, and E. J. Baerends, Theor. Chem. Acc. 99, 391 (1998). 10.1007/s002140050021
73. G. T. Velde, F. M. Bickelhaupt, E. J. Baerends, C. F. Guerra, S. J. A. Van Gisbergen, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 22, 931 (2001). 10.1002/jcc.1056
74. ADF2010.02, SCM, Vrije Universiteit, Amsterdam, see http://www.scm.com.
75. E. Van Lenthe and E. J. Baerends, J. Comput. Chem. 24, 1142 (2003). 10.1002/jcc.10255
76. See http://www.theochem.uni-stuttgart.de/pseudopotential for more information about the pseudopotential used for U.
77. A. Nicklass, M. Dolg, H. Stoll, and H. Preuss, J. Chem. Phys. 102, 8942 (1995). 10.1063/1.468948
78. H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, MOLPRO, version 2008.1, a package of ab initio programs, 2008, see http://www.molpro.net.
79. X. B. Wang, Y. L. Wang, J. Yang, X. P. Xing, J. Li, and L. S. Wang, J. Am. Chem. Soc. 131, 16368 (2009). 10.1021/ja908106e
80. Y. L. Wang, X. B. Wang, X. P. Xing, F. Wei, J. Li, and L. S. Wang, J. Phys. Chem. A 114, 11244 (2010). 10.1021/jp103173d
81. Y. L. Wang, H. J. Zhai, L. Xu, J. Li, and L. S. Wang, J. Phys. Chem. A 114, 1247 (2010). 10.1021/jp903558v
82. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
83. W. H. Fonger and C. W. Struck, J. Chem. Phys. 60, 1994 (1974). 10.1063/1.1681306
84. J. Su, Y. L. Wang, F. Wei, W. H. E. Schwarz, and J. Li, J. Chem. Theory Comput. 7, 3293 (2011). 10.1021/ct200419x
85. J. Su, K. Zhang, W. H. E. Schwarz, and J. Li, Inorg. Chem. 50, 2082 (2011). 10.1021/ic200204p
86. J. Su, W. H. E. Schwarz, and J. Li, Inorg Chem. 51, 3231 (2012). 10.1021/ic202712p
87. M. J. T. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision B.05, Gaussian, Inc., Pittsburgh PA, 2003.
88. K. M. Ervin, PESCAL, FORTRAN Program, 2010, University of Reno.
89. M. L. Polak, M. K. Gilles, J. Ho, and W. C. Lineberger, J. Phys. Chem. 95, 3460 (1991). 10.1021/j100162a005
90. S. M. Villano, A. J. Gianola, N. Eyet, T. Ichino, S. Kato, V. M. Bierbaum, and W. C. Lineberger, J. Phys. Chem. A 111, 8579 (2007). 10.1021/jp073475m
91. S. J. Dixon-Warren, R. F. Gunion, and W. C. Lineberger, J. Chem. Phys. 104, 4902 (1996). 10.1063/1.471123
92. P. D. Dau, J. Su, H. T. Liu, J. B. Liu, D. L. Huang, J. Li, and L. S. Wang, Chem. Sci. 3, 1137 (2012). 10.1039/c2sc01052f
93. J. Onoe, H. Nakamatsu, T. Mukoyama, R. Sekine, H. Adachi, and K. Takeuchi, Inorg. Chem. 36, 1934 (1997). 10.1021/ic961237s
94. D. J. Kennedy and S. T. Manson, Phys. Rev. A 5, 227 (1972). 10.1103/PhysRevA.5.227
95. I. Lindau, P. Pianetta, K. Y. Yu, and W. E. Spicer, Phys. Rev. B 13, 492 (1976). 10.1103/PhysRevB.13.492
96. H. Xiao, H. S. Hu, W. H. E. Schwarz, and J. Li, J. Phys. Chem. A 114, 8837 (2010). 10.1021/jp102107n