The arsenic fluorides AsFn (n = 1-6) and their anions: Structures, thermochemistry, and electron affinities

Journal of Physical Chemistry A

Volumn 107, Issue 2, 2003, Pages 258-266

  Xu, Wenguo ^a   Li, Guoliang ^a   Yu, Guang ^a   Zhao, Yi ^a   Li, Qianshu ^a   Xie, Yaoming ^b   Schaefer III, Henry F ^b  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

^b UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; DISSOCIATION; ELECTRON ENERGY LEVELS; ELECTRONIC PROPERTIES; MOLECULAR STRUCTURE; NEGATIVE IONS; POLARIZATION; PROBABILITY DENSITY FUNCTION; THERMODYNAMIC PROPERTIES;

ARSENIC FLUORIDES; DETACHMENT ENERGY; DISSOCIATION ENERGIES; ELECTRON AFFINITIES; POLARIZATION QUALITY; THERMOCHEMISTRY; VIBRATIONAL FREQUENCIES;

ARSENIC COMPOUNDS;

EID: 0037448497     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021825t     Document Type: Article

References (76)

1. Lindhal, C. B. Kirk-Othmer Encycl. Chem. Technol. 1980, 10, 682.
2. Caine, E. J.; Charles, E. J. J. Electron. Mater. 1984, 13, 341.
3. (a) Ye, C.; Suto, M.; Lee, L. C.; Chuang, T. J., J. Phys. 1989, B22, 2527
4. (b) Ni, Y.; Wang, X.; Suto, M.; Lee, L. C. J. Phys. 1988, B21, 1281.
5. Christe, K. O.; Wilson, W. W.; Sheehy, J. A.; Boatz, J. A. Angew. Chem., Int. Ed. 1999, 38, 2004.
6. Moc, J.; Morokuma, K. Inorg. Chem. 1994, 33, 551.
7. Latifzadeh, L.; Balasubramanian, K. Chem. Phys. Lett. 1995, 237, 222
8. Latifzadeh, L.; Balasubramanian, K. Chem. Phys. Lett. 1996, 250, 171.
9. Schwerdtfeger, P.; Boyd, P. D. W.; Fischer, T.; Hunt, P.; Liddell, M. J. Am. Chem. Soc. 1994, 116, 9620.
10. Kraatz, H.-B.; Jacobsen, H.; Ziegler, T.; Boorman, P. M. Organometallics 1993, 12, 76.
11. (a) Breidung, J.; Thiel, W. J. Comput. Chem. 1992, 13, 165.
12. (b) Moc, J.; Morokuma, K. J. Mol. Struct. 1997, 436-437, 401.
13. Pabst, R. E.; Bennett, S. L.; Margrave, J. L.; Franklin, J. L. J. Chem. Phys. 1976, 65, 1550.
14. Pabst, R. E.; Margrave, J. L.; Franklin, J. L. Adv. Mass Spectrom. 1978, 7, 1217.
15. O'Hare, P. A. G.; Batana, A.; Wahl, A. C. J. Chem. Phys. 1973, 59, 6495.
16. (a) Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864.
17. (b) Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
18. Kohn, W.; Becke, A. D.; Parr, R. G. J. Phys. Chem. 1996, 100, 12974.
19. King, R. A.; Mastryukov, V. S.; Schaefer, H. F. J. Chem. Phys. 1996, 105, 6880.
20. Tschumper, G. S.; Fermann, J. T.; Schaefer, H. F. J. Chem. Phys. 1996, 104, 3676.
21. King, R. A.; Galbraith, J. M.; Schaefer, H. F. J. Phys. Chem. 1996, 100, 6061.
22. Van Huis, T. J.; Galbraith, J. M.; Schaefer, H. F. Mol. Phys. 1996, 89, 607.
23. Li, Q. S.; Li, G. L.; Xu, W. G.; Xie, Y.; Schaefer, H. F. J. Chem. Phys. 1999, 111, 7945.
24. Li, Q. S.; Xu, W. G.; Xie, Y.; Schaefer, H. F. J. Phys. Chem. A 1999, 103, 7496.
25. Pak, C.; Xie, Y.; Van Huis, T. J.; Schaefer, H. F. J. Am. Chem. Soc. 1998, 120, 11115.
26. Rienstra-Kiracofe, J. C.; Tschumper, G. S.; Schaefer, H. F.; Nandi, S.; Ellison, G. B. Chem. Rev. 2002, 102, 231.
27. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
28. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1993, 37, 785.
29. The BHandHLYP method implemented in the Gaussian programs has the formula, 0.5*Ex(LSDA)+0.5*Ex(HF)+0.5*Delta-Ex(B88)+Ec(LYP), which is not precisely the formulation proposed by A. D. Becke in his paper, J. Chem. Phys. 1993, 98, 1372.
30. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
31. Perdew, J. P. Phys. Rev. B 33, 8822
32. Perdew, J. P. Phys. Rev. B 1986, 34, 7406.
33. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T . A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94 (Revision E.1 and C.3); Gaussian, Inc.: Pittsburgh, PA, 1995.
34. Hunzinaga, S. J. Chem. Phys. 1965, 42, 1293
35. Dunning, T. H. J. Chem. Phys. 1970, 53, 2823.
36. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
37. Lee, T. J.; Schaefer, H. F. J. Chem. Phys. 1985, 83, 1784.
38. Ginsberg, A. P.; Miller, J. M. J. Inorg. Nucl. Chem. 1958, 7, 351.
39. Politzer, P. Trans. Faraday Soc. 1968, 64, 2241.
40. Zollweg, R. J. J. Chem. Phys. 1969, 50, 4251.
41. (a) Hotop, H.; Lineberger, W. C. J. Phys. Chem. Ref. Data 1975, 4, 539
42. (b) Feldmann, D.; Rackwitz, R.; Heinicke, E.; Kaiser, H. J. Phys. Lett. 1973, 45A, 404
43. (c) Hotop, H.; Lineberger, W. C. J. Phys. Chem. Ref. Data 1985, 14, 731
44. (d) Feldmann, D.; Rackwitz, R.; Heinicke, E.; Kaiser, H. J. Z. Phys. A 1977, 282, 143
45. (e) Lippa, T. P.; Xu, S.-J.; Lyapustina, S. A.; Nilles, J. M.; Bowen, K. H. J. Chem. Phys. 1998, 109, 10727.
46. Huber, K. P.; Herzberg, G. Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
47. Peterson, K. A.; Dunning, T. H. J. Mol. Struct. (THEOCHEM) 997, 400, 93.
48. Yost, D. M.; Sherborne, J. E. J. Chem. Phys. 1934, 2, 125.
49. Howard, J. B.; Wilson, E. B. J. Chem. Phys. 1934, 2, 630.
50. Pauling L.; Brockway, L. O. J. Am. Chem. Soc. 1935, 57, 2684.
51. Dailey, B. P.; Rusinow, K.; Shulman, R. G.; Townes, C. H. Phys. Rev. 1948, 74, 1245.
52. Kisliuk, P.; Geschwind, S. J. Chem. Phys. 1953, 21, 828.
53. Clippard, F. B.; Bartell, L. S. Inorg. Chem. 1970, 9, 805.
54. Konaka, S.; Kimura, M. Bull. Chem. Soc. Jpn. 1970, 43, 1693.
55. Smith, J. G. Mol. Phys. 1978, 35, 461.
56. Lide, D. R. CRC Handbook of Chemistry and Physics, 81st ed.; CRC Press: Boca Raton, 2000; p 9-17.
57. Schneider, W.; Thiel, W.; Komornicki, A. J. Phys. Chem. 1990, 94, 2810.
58. Gutsev, G. L. J. Chem. Phys. 1993, 98, 444.
59. Gutsev, G. L. Isz. Akad. Nauk, Ser. Khim. 1992, 10, 2219.
60. Gafner, G.; Kruger, G. J. Acta Crystallogr. 1974, B30, 250.
61. Minkwitz, R.; Bernstein, D.; Preut, H.; Sartori, P. Inorg. Chem. 1991, 30, 2157.
62. Mootz, D.; Wiebcke, M. Inorg. Chem. 1986, 25, 3095.
63. Roos, B. O. In Ab Initio Methods in Quantum Chemistry, Part II (Advances in Chemical Physics, Vol. LXIX); Lawley, K. P., Ed.; John Wiley & Sons: New York, 1987, pp 399-445.
64. O'Hare, P. A. G. J. Chem. Thermochem. 1993, 25, 391.
65. Sanderson, R. T. Chemical Bonds and Bond Energy; Academic Press: New York, 1976.
66. Larson, J. W.; McMahon, T. B. J. Am. Chem. Soc. 1985, 107, 766.
67. Haartz, J. C.; McDaniel, D. H. J. Am. Chem. Soc. 1973, 95, 8562.
68. Liu, D. S.; Jones, W. E. Can. J. Phys. 1972, 50, 1230.
69. Brum, J. L.; Hudgens, J. W. J. Chem. Phys. 1997, 106, 485.
70. Hoskins, L. C.; Lord, R. C. J. Chem. Phys. 1965, 43, 155.
71. Clark, R. J. H.; Rippon, D. M. J. Mol. Spectrosc. 1974, 52, 58.
72. Hoskins, L. C.; Lord, R. C. J. Chem. Phys. 1967, 46, 2402.
73. Selig, H.; Holloway, J. H.; Tyson, J.; Claasen, H. H. J. Chem. Phys. 1970, 53, 2559.
74. Tschumper, G. S.; Schaefer, H. F. J. Chem. Phys. 1997, 107, 2529.
75. Rienstra-Koracofe, J. C.; Graham, D. E.; Schaefer, H. F. Mol. Phys. 1998, 94, 767.
76. Brown, S. T.; Rienstra-Kiracofe, J. C.; Schaefer, H. F. J. Phys. Chem. A 1999, 103, 4065.