Molecular orbital study of the bond-valence sum rule using Lewis-electron pair theory

Acta Crystallographica Section B: Structural Science

Volumn 59, Issue 2, 2003, Pages 190-208

  Mohri, Fumihito ^a  

^a KANEKA CORPORATION   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; CHEMICAL BONDS; OXYGEN;

BOND VALENCE; COVALENT BONDS; IONIC MODELS; MOLECULAR ORBITAL THEORY;

INORGANIC CHEMICALS;

EID: 2442653053     PISSN: 01087681     EISSN: None     Source Type: Journal    
DOI: 10.1107/S0108768103002593     Document Type: Article

References (60)

1. Aarset, K., Shen, Q., Thomassen, H., Richardson, A. D. & Hedberg, K. (1999). J. Phys. Chem. A, 103, 1644-1652.
2. Adachi, H., Tsukada, M. & Satoko, C. (1978), J. Phys. Soc. Jpn, 45, 875-882.
3. Armstrong, D. R., Perkins, P. G. & Stewart. J. J. (1973). J. Chem. Soc. Dalton Trans. pp. 838-840.
4. Brown, I. D. (2002). The Chemical Bond in Inorganic Chemistry: The Bond Valence Model. IUCr Monograph on Crystallography 12. Oxford University Press.
5. Brown, I. D. & Altermatt, D. (1985). Acta Cryst. B41, 244-247.
6. Brown, I. D. & Shannon, R. D. (1973). Acta Cryst. A29, 266-282.
7. Burdett, J. K. & Hawthorn, F. C. (1993). Am. Mineral. 78, 884-892.
8. Burdett, J. K. & McLarnan, T. J. (1984). Am. Mineral. 69, 601-621.
9. Buss, B. & Krebs, B. (1971). Inorg. Chem. 10, 2795-2800.
10. Cooper, W. F., Larsen, F. K. & Coppens, P. (1973). Am. Miner. 58, 21-31.
11. Coulson, C. A. (1961). VALENCE, 2nd ed. Oxford: Clarendon Press.
12. Davidson, E. R. & Feller, D. (1986). Chem. Rev. 86, 681-696.
13. Dent Glasser, L. S. & Giovanoli, R. (1972a). Acta Cryst. B28, 519-524.
14. Dent Glasser, L. S. & Giovanoli, R. (1972b). Acta Cryst. B28, 760-763.
15. Donnay, G. & Donnay, J. D. H. (1973). Acta Cryst. B29, 1417-1425.
16. Edge, R. A. & Taylor, H. F. (1971). Acta Cryst. B27, 594-601.
17. Edmiston, C. & Ruedenberg, K. (1963). Rev. Mod. Phys. 35, 457-465.
18. Giambiagi, M., Giambiagi, M., Grempel. D. R. & Heymann, C. D. (1975). J. Chim. Phys. 72, 15-22.
19. Gibbs, G. V. (1982). Am. Mineral. 67, 421-450.
20. Gillespie, R. J. & Nyholm, R. S. (1957). Q. Rev. Chem. Soc. 11, 339-380.
21. Gopinathan, M. S. & Jug. K. (1983a). Theoret. Chim. Acta (Berlin), 63, 497-509.
22. Gopinathan, M. S. & Jug, K. (1983b). Theoret. Chim. Acta (Berlin), 63, 511-527.
23. Granovsky, A. A. (1999). http://classic.Chem.msu.su/gran/gamess/index. html.
24. Hazell, A. C. (1966). Acta Chem. Scand. 20, 165-169.
25. Jansen, L., Chandran, L. & Block, R. (1992). J. Mol. Struct. (Theochem.) 260, 81-98.
26. Jellison, G. E. Jr, Panek, L. W., Bray, P. J. & Rouse, G. B. Jr (1977). J. Chem. Phys. 66, 802-812.
27. Julg, A. (1978). Crystals as Giant Molecules: Lecture Notes in Chemistry, edited by G. Berthier, M. J. S. Dewar, H. Fischer, K. Fukui, H. Hartmann, H. H. Jaffé, J. Jortner, W. Kutzelnigg, K. Ruedenberg, E. Scrocco & W. Zeil, Vol. 9. Berlin, Heidelberg, New York: Springer-Verlag.
28. Kowada, Y., Tanaka, I., Nakamatsu, H. & Mizuno, M. (1998). Hazimeteno Denshijoytai Keisan (Electronic Structure Calculations for Beginners). Tokyo: Sankyo-Syuppan; http://www.Sci.hyogo-u.ac.jp/ykowada/.
29. Kutschabsky, L. (1969). Acta Cryst. B25, 1811-1816.
30. Lendvay, G. (1989). J. Phys. Chem. 93, 4422-4429.
31. Löwdin, P. O. (1955a). Phys. Rev. 97, 1474-1489.
32. Löwdin, P. O. (1955b). Phys. Rev. 97, 1490-1508.
33. Mayer, I. (1983). Int. J. Quantum Chem. 23, 341-363.
34. Mayer, I. (1986a). Int. J. Quantum Chem. 29, 73-84.
35. Mayer, I. (1986b). Int. J. Quantum Chem. 29, 477-483.
36. Mayer, I. (1987). J. Mol. Struct (Theochem.) 149, 81-89.
37. Mohri, F. (2000). Acta Cryst. B56, 626-638.
38. Morimoto, N. (1956). Mineral. J. 2, 1-18.
39. Morosin, B. (1972). Acta Cryst. B28, 1899-1903.
40. Mulliken, R. S. (1955). J. Chem. Phys. 23, 1841-1846.
41. Nakagawa, K. (2000). Adv. Quant. Chem. 37, 365-374.
42. Newton, M. D. (1977). Applications of Electronic Structure Theory, ch. 6, edited by H. F. Schaefer III. New York: Plenum Press.
43. Okada, T. (1977). Kagaku no Ryoiki (Chemistry Field), 31, 1007-1015.
44. Okada, T. & Fueno, T. (1975). Bull. Chem. Soc. Jpn, 48, 2025-2032.
45. Okada, T. & Fueno, T. (1976). Bull. Chem. Soc. Jpn, 49, 1524-1530.
46. Pauling, L. (1929). J. Am. Chem. Soc. 51, 1010-1026.
47. Pauling, L. (I960). The Nature of the Chemical Bond, 3rd ed. Cornell University Press.
48. Pople, J. A. & Segal, G. A. (1966). J. Chem. Phys. 44, 3290-3296.
49. Preiser, G., Lösel, J., Brown, I. D., Kunz, M. & Skowron, A. (1999). Acta Cryst. B55, 698-711.
50. Rutherford, J. S. (1998). Acta Cryst. B54, 204-210.
51. Schmidt, M. W., Baldridge, K. K., Boatz, J. A., Elbert, S. T., Gordon, M. S., Jensen, J. H., Koseki, S., Matsunaga, N., Nguyen, K. A., Su, S., Windus, T. L., Dupuis, M. & Montgomery, J. A. (1993). J. Comput. Chem. 14, 1347-1363; http://www.msg.ameslab.gov/GAMESS/GAMESS.html.
52. See, R. F., Kruse, R. A. & Strub, W. M. (1998). Inorg. Chem. 37, 5369-5375.
53. Siddarth, P. & Gopinathan, M. S. (1990). Int. J. Quantum. Chem. 37, 685-699.
54. The Chemical Society of Japan (1984). Kagaku-binran (Chemistry Data), 3rd ed. Tokyo: Maruzen.
55. Suzuya, K., Yoneda, Y., Kohara, S. & Umesaki, N. (2000). Phys. Chem. Glasses, 41, 282-285.
56. Tossel, J. A. (1987). Phys. Chem. Miner. 14, 320-326.
57. Urusov, V. M. (1995). Acta Cryst. B51, 641-649.
58. Wiberg, K. B. (1968). Tetrahedron, 24, 1083-1096.
59. Youngman, R. E., Haubrich, S. T., Zwanzinger, J. W., Janicke, M. T. & Chmelka, B. F. (1995). Science, 269, 1416-1420.
60. Zachariasen, W. H. (1954). Acta Cryst. 7, 305-310.