Valence-state atoms in molecules. 7. Influence of polarization and bond-charge on spectroscopic constants of diatomic molecules

Journal of Physical Chemistry A

Volumn 108, Issue 4, 2004, Pages 595-606

  Donald, Kelling J ^a   Mulder, Willem H ^a   Von Szentpaly, Laszlo ^b  

^a UNIVERSITY OF THE WEST INDIES   (Jamaica)

^b UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CHEMICAL BONDS; ELECTRONIC STRUCTURE; ERRORS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; POLARIZATION; POTENTIAL ENERGY;

BOND CHARGE; ELECTRONEGATIVITY EQUALIZATION; MORSE POTENTIAL; POLARIZABLE VALENCE STATE POTENTIAL ENERGY CURVE; SPECTROSCOPIC CONSTANTS; VALENCE STATE ATOMS; VIBRATION ROTATION COUPLING CONSTANT;

MOLECULES;

EID: 0442326629     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp035902b     Document Type: Article

References (56)

1. Varshni, Y. P. Rev. Mod. Phys. 1957, 29, 664.
2. Steele, D.; Lippincott, E. R.; Vanderslice, J. T. Rev. Mod. Phys. 1962, 34, 239.
3. von Szentpály, L. Chem. Phys. Lett. 1995, 245, 209.
4. Gardner, D. O. N.; von Szentpály, L. J. Phys. Chem. A 1999, 103, 9313.
5. von Szentpály, L.; Gardner, D. O. N. J. Phys. Chem. A 2001, 105, 9467.
6. Zavitsas, A. A. J. Am. Chem. Soc. 1991, 113, 4755.
7. (a) Murrell, J. N.; Sorbie, K. S. J. Chem. Soc., Faraday Trans. 2 1974, 70, 1552.
8. (b) Huxley, P.; Murrell, J. N. J. Chem. Soc., Faraday Trans. 2 1983, 79, 323.
9. (a) Rittner, E. S. J. Chem. Phys. 1951, 19, 1030.
10. (b) Donald, K. J.; Mudder, W. H.; von Szentpály, L. J. Chem. Phys. 2003, 119, 5423.
11. von Szentpály, L. THEOCHEM 1991, 233, 71.
12. Freeman, G.; March, N. H.; von Szentpály, L. THEOCHEM 1997, 394, 11.
13. von Szentpály, L. J. Phys. Chem. A 1998, 102, 10912.
14. (a) Parr, R. G.; von Szentpály, L.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922.
15. (b) von Szentpály, L. Int. J. Quantum. Chem. 2000, 76, 222.
16. Ruedenberg, K. Rev. Mod. Phys. 1962, 34, 305.
17. (a) Borkman, R. F.; Parr, R. G. J. Chem. Phys. 1968, 48, 1116.
18. (b) Parr, R. G.; Borkman, R. F. J. Chem. Phys. 1968, 49, 1055.
19. (c) Borkman, R. F.; Simons, G.; Parr, R. G. J. Chem. Phys. 1969, 50, 58.
20. Sanderson, R. T. Chemical Bonds and Bond Energy; Academic Press: New York, 1980; p 10.
21. Coulson, C. A.; Fischer, I. H. Philos. Mag. 1949, 40, 386.
22. (a) Fuentealba, P.; Preuss, H.; Stoll, H.; von Szentpály, L. Chem. Phys. Lett. 1982, 89, 418.
23. (b) von Szentpály, L.; Fuentealba, P.; Preuss, H.; Stoll, H. Chem. Phys. Lett. 1982, 93, 555.
24. (a) Müller, W.; Flesch, J.; Meyer, W. J. Chem. Phys. 1984, 80, 3297.
25. (b) Müller, W.; Meyer, W. J. Chem. Phys. 1984, 80, 3311.
26. Pritchard, H. O.; Skinner, H. A. Chem. Rev. 1955, 55, 745.
27. (a) Williams, D. E. J. Comput. Chem. 1988, 9, 745
28. 1994, 15, 719.
29. (b) Larson, E. G.; Li, M.; Larson, G. C. Int. J. Quantum Chem., Quantum Chem. Symp. 1992, 26, 181.
30. (c) Swart, M.; van Duijnen, P. Th.; Snijders, J. G. J. Comput. Chem. 2001, 22, 79.
31. Morse, P. M. Phys. Rev. 1929, 34, 57.
32. Rydberg, R. Z. Phys. 1931, 73, 376
33. 1933, 80, 514.
34. Lide, D. R., Ed. Handbook of Chemistry and Physics, 79th ed.; CRC Press: Boca Raton, FL, 1999.
35. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure IV: Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
36. Varshni, Y. P.; Shukla, R. C. J. Chem. Phys. 1961, 35, 582.
37. von Szentpály, L. Chem. Phys. Lett. 1982, 88, 321.
38. Stoll, H.; Fuentealba, P.; Dolg, M.; Flad, J.; von Szentpály, L.; Preuss, H. J. Chem. Phys. 1983, 79, 5532.
39. Lim, I. S.; Laerdahl, J. K.; Schwerdtfeger, P. J. Chem. Phys. 2002, 116, 172.
40. Kellö, V.; Sadlej, A. J. Theor. Chim. Acta 1996, 94, 93.
41. Fraga, S.; Muszynska, J. Atoms in External Fields; Elsevier: Amsterdam, 1981.
42. (a) Amiot, C.; Crozet, P.; Vergès, J. Chem. Phys. Lett. 1985, 121, 390.
43. (b) Seto, J. Y.; Le Roy, R. J.; Vergès, J.; Amiot, C. J. Chem. Phys. 2000, 113, 3067.
44. Vidal, C. R.; Raab, M.; Hönig, G.; Demtröder, W. J. Chem. Phys. 1982, 76, 4370.
45. Schwerdtfeger, P.; McFeaters, J. S.; Liddell, M. J.; Hrusak, J.; Schwartz, H. J. Chem. Phys. 1995, 103, 245.
46. Evans, C. J.; Gerry, M. C. J. Mol. Spectrosc. 2000, 203, 105.
47. Rohlfing, E. A.; Valenti, J. J. J. Chem. Phys. 1986, 84, 6560.
48. Bratsch, S. G. J. Chem. Educ. 1988, 65, 34.
49. (a) Essig, K.; Urban, R.-D.; Birk, H.; Jones, H. Z. Naturforsch. 1993, 48a, 1111. (F value for LiI and G values for the alkali halides.)
50. (b) Rusk, J. R.; Gordy, W. Phys. Rev. 1962, 127, 817.
51. 2.)
52. Anharmonicity constants are taken from the following sources: (a) Krisher, L. C.; Norris, W. G. J. Chem. Phys. 1966, 44, 974 (for AgBr).
53. (b) Rao, P. R.; Apparao, K. V. S. R. Can. J. Phys. 1967, 45, 2805 (for CuBr).
54. (c) Manson, E. L.; De Lucia, F. C.; Gordy, W. J. Chem. Phys. 1975, 62, 4796 (for CuI).
55. 2).
56. Guichemerre, M.; Chambaud, G.; Stoll, H. Chem. Phys. 2002, 280, 71.