Distance dependence and spatial distribution of the molecular quadrupole moments of H2, N2, O2, and F2

Journal of Physical Chemistry A

Volumn 101, Issue 26, 1997, Pages 4781-4792

  Lawson, D B ^a   Harrison, J F ^a  

^a MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; ELECTRONIC DENSITY OF STATES; FLUORINE; HYDROGEN; NITROGEN; OXYGEN; QUANTUM THEORY;

MOLECULAR QUADRUPOLE MOMENTS; QUANTUM MECHANICAL CALCULATIONS; WAVE FUNCTIONS;

MOLECULAR STRUCTURE;

EID: 0031168333     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9703420     Document Type: Article

References (56)

1. (a) Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796. Peterson, K. A.; Kendall, R. A.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 99, 9790.
2. (a) Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796. Peterson, K. A.; Kendall, R. A.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 99, 9790.
3. (a) Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796. Peterson, K. A.; Kendall, R. A.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 99, 9790.
4. (b) Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information.
5. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92, Revision A Gaussian, Inc.: Pittsburgh PA, 1992.
6. Shepard, R.; Shavitt, I.; Pitzer, R. M.; Comeau, D. C.; Pepper, M.; Lischka, H.; Szalay, P. G.; Ahlrichs, R.; Brown, F. B.; Zhao, J. G. Int. J. Quantum Chem. Symp. 1988, 22, 149.
7. Buckingham, A. D. Adv. Chem. Phys. 1967, 12, 107.
8. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 99, 1914.
9. Kolos, W.; Wolniewicz, L. J. Chem. Phys. 1965, 43, 2429.
10. Stogryn, D. E.; Stogryn, A. P. Mol. Phys. 1966, 11, 371.
11. McLean, A. D.; Yoshimini, M. J. Chem. Phys. 1966, 45, 3676.
12. Ramsy, N. F. Molecular Beams; Oxford University Press: London, 1956.
13. Buckingham, A. D.; Cordle, J. E. Mol. Phys. 1974, 4, 1037.
14. Amos, R. D. Mol. Phys. 1980, 39, 1.
15. Huber, K. P.; Herzberg, G. Molecular spectra and molecular structure. Constants of Diatomic Molecules; (Van Nostrand-Reinhold: New York, 1979; Vol. 4.
16. Laaksonen, L.; Pyykkö, P.; Sundholm, D. Comput. Phys. Rep. 1986, 4, 313.
17. Wolniewicz, L. J. Chem. Phys. 1966, 45, 515.
18. Komasa, J.; Thakkar, A. J. Mol. Phys. 1993, 78, 1039.
19. Wolinski, K.; Sadlej, A. J.; Karlström, G. Mol. Phys. 1991, 72, 425.
20. Kolos, W.; Roothaan, C. C. J. Rev. Mod. Phys. 1960, 32, 219.
21. Dickson, R. M.; Becke, A. D. J. Phys. Chem. 1996, 100, 16105.
22. Diercksen, G.; Sadlej, A. J. Theor. Chim. Acta 1983, 63, 69.
23. Kolos, W.; Wolniewicz, L. J. Chem. Phys. 1964, 41, 3674.
24. Sundholm, D.; Pyykkö, P.; Laaksonen, L. Mol. Phys. 1985, 56, 1411.
25. Maroulis, G.; Thakkar, A. J. J. Phys. B 1987, 20, L551.
26. McCullough, E. A., Jr. Mol. Phys. 1981, 42, 943.
27. Maroulis, G.; Thakkar, A. J. J. Chem. Phys. 1988, 88, 7623.
28. Feller, D.; Boyle, C. M.; Davidson, E. R. J. Chem. Phys. 1987, 86, 3424.
29. Bündgen, P.; Green, F.; Thakker, A. J. J. Mol. Struct. 1995, 334, 7.
30. Laaksonen, L.; Sundholm, D.; Pyykkö, P. Int. J. Quantum Chem. 1985, xxvii, 601.
31. Duffy, P.; Chong, D. P. J. Chem. Phys. 1995, 102, 3312.
32. Becke, A. D. J. Chem. Phys. 1982, 76, 6037.
33. Piecuch, P.; Kondo, A. E.; Spirko, V.; Paldus, J. J. Chem. Phys. 1996, 104, 4699.
34. Dykstra, E. C.; Liu, S.; Malik, D. J. Adv. Chem. Phys. 1989, 75, 37.
35. Maroulis, G.; Thakkar, A. J. J. Chem. Phys. 1989, 90, 366.
36. Spurling, T. H.; Mason, E. A. J. Chem. Phys. 1967, 46, 322.
37. Ely, J. F.; Hanley, H. J. M.; Straty, G. C. J. Chem. Phys. 1973, 59, 842.
38. Spirko, V.; Piecuch, P.; Kondo, A.; Paldus, J. J. Chem. Phys. 1996, 104, 4716.
39. Buckingham, A. D.; Graham, C.; Williams, J. H. Mol. Phys. 1983, 49, 703.
40. Graham, C.; Pierrus, J.; Raab, R. E. Mol. Phys. 1989, 67, 939.
41. Truhlar, D. G. Int. J. Quantum Chem. 1972, VI, 975.
42. Maroulis, G.; Bishop, D. M. Mol. Phys. 1986, 58, 273.
43. Cartwright, D. C.; Dunning, T. H. J. Phys. B 1974, 7, 1776.
44. Buckingham, A. D.; Disch, R. L.; Dummur, D. A. J. Am. Chem. Soc. 1968, 90, 3104.
45. Cohen, R. E.; Birnbaum, G. J. Chem. Phys. 1977, 66, 2443.
46. Camy Plyret, C.; Flaud, J. M.; Delbouille, L.; Roland, G.; Brault, J. W.; Testerman, L. J. Phys. Lett. 1981, 42, L279.
47. Reddy, S. P.; Cho, C. W. Can. J. Phys. 1965, 43, 2331.
48. Shapiro, M. M.; Gush, H. P. Can. J. Phys. 1966, 44, 949.
49. Reuter, D.; Jennings, D. E. J. Mol. Spectrosc. 1986, 115, 294.
50. Birnbaum, G. J.; Cohen, E. R. Mol. Phys. 1976, 32, 161.
51. Rijks, W.; van Heeringen, M.; Wormer, P. E. S. J. Chem. Phys. 1989, 90, 6501.
52. Wahl. A. C. J. Chem. Phys. 1964, 41, 2600.
53. Lawson, D. Ph.D. Thesis, Michigan State University, 1997.
54. Lawson, D.; Harrison, J. F. To be published.
55. Berlin, T. J. Chem. Phys. 1951, 19, 208.
56. Lawson, D.; Harrison, J. F. Unpublished work. Available via the World Wide Web at: www.cem.msu.edu/∼harrison.