Infrared intensities, atomic charges, and dipole moments in the fluoroethane series using atomic polar tensor analysis

Journal of Physical Chemistry A

Volumn 101, Issue 50, 1997, Pages 9749-9755

  Tai, S ^a   Illinger, K H ^a   Papasavva, S ^a  

^a TUFTS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; CHEMICAL BONDS; MOLECULAR STRUCTURE; PARAFFINS; SUBSTITUTION REACTIONS;

ATOMIC POLAR TENSORS; DIPOLE MOMENTS; FLUOROETHANE; INFRARED INTENSITIES;

FLUOROCARBONS;

EID: 0031342830     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp971927x     Document Type: Article

References (45)

1. Papasavva, S.; Tai, S.; Esslinger, A.; Illinger, K.H.; Kenny, J. E. J. Phys. Chem. 1995, 99, 3438.
2. tot.
3. Papasavva, S.; Illinger, K. H.; Kenny, J. E. J. Mol. Struct. (THEOCHEM) 1997, 393, 73.
4. (a) Tai, S. Ph.D. Thesis, Tufts University, 1997.
5. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833, 1841, 2338, 2343; 1962, 32, 326.
6. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833, 1841, 2338, 2343; 1962, 32, 326.
7. Politzer, P.; Mulliken, R. S. J. Chem. Phys. 1971, 55, 5135.
8. King, W. T.; Mast, G. B.; Blanchette, P. P. J. Chem. Phys. 1972, 56, 4440.
9. King, W. T.; Mast, G. B. J. Phys. Chem. 1976, 80, 2521.
10. Gaussian 92, Revision C; 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 Inc., Pittsburgh, PA, 1992.
11. Raghavachari, K.; Pople, J. A. Int. J. Quantum Chem. 1981, 20, 1067.
12. Biarge, J. F.; Herranz, J.; Morcillo, J. An. Real Soc. Esp. Fis. Quim. 1961, A57, 81.
13. Gussoni, M.; Castiglioni, C.; Ramos, M. N.; Rui, M.; Zerbi, G. J. Mol. Struct. 1990, 224, 445.
14. Rupprecht, A. J. Mol. Spectrosc. 1981, 89, 356.
15. Person, W. B.; Newton, J. H. J. Chem. Phys. 1974, 61, 1040.
16. Cioslowski, J. Phys. Rev. Lett. 1989, 62, 1489.
17. Sambe, H. J. Chem. Phys. 1974, 58, 4779.
18. King, W. T. In Vibrational Intensities in Infrared and Raman Spectroscopy; Person, W. B., Zerbi, G., Eds.; Elsevier: Amsterdam, 1982; Chap. 6.
19. Cioslowski, J. J. Am. Chem. Soc. 1989, 111, 8333.
20. Cioslowski, J.; Hay, P. J.; Ritchie, J. P. J. Phys. Chem. 1990, 94, 148.
21. Wiberg, K. B.; Rablen, P. R. J. Comput. Chem. 1993, 14, 1504.
22. Person, W. B.; KuBulat, K. J. Mol. Struct. 1988, 173, 357.
23. Person, W. B. In Vibrational Intensities in Infrared and Raman Spectroscopy, Person, W. B., Zerbi, G., Eds.; Elsevier: Amsterdam, 1982; Chap. 7. Galabov, B.; Dudev, T. Vibrational Intensities. In Vibrational Spectra and Structure; Durig, J. R., Ed., Elsevier: New York, 1996; Vol. 22, Chapter 4.
24. Person, W. B. In Vibrational Intensities in Infrared and Raman Spectroscopy, Person, W. B., Zerbi, G., Eds.; Elsevier: Amsterdam, 1982; Chap. 7. Galabov, B.; Dudev, T. Vibrational Intensities. In Vibrational Spectra and Structure; Durig, J. R., Ed., Elsevier: New York, 1996; Vol. 22, Chapter 4.
25. Crawford, B. Jr. J. Chem. Phys. 1952, 20, 977.
26. Gordon, R. G. J. Chem. Phys. 1963, 38, 1724.
27. Overend, J. In Infrared Spectroscopy and Molecular Structure; Davies, M., Ed.; Elsevier Science: New York, 1963; Chapter 10.
28. Crawford, B., Jr. J. Chem. Phys. 1958, 29, 1042.
29. Kuhn, W. Z. Physik 1925, 33, 408.
30. Thomas, W. Naturwissenschaften 1925, 13, 627.
31. Heisenberg, W. Z. Physik 1925, 33, 879.
32. Kondo, S.; Saeki, S. J. Chem. Phys. 1981, 74, 6603.
33. Kondo, S.; Nakanaga, T.; Saeki, S. J. Chem. Phys. 1980, 73, 5409.
34. Newton, J. H.; Person, W. B. J. Chem. Phys. 1976, 64, 3036.
35. Ferreira, M. M. C.; Neto, B. B.; Bruns, R. E. J. Phys. Chem. 1989, 93, 2957.
36. Ferreira, M. M. C.; Suto, E. J. Phys. Chem. 1992, 96, 8844.
37. Prasad, P. L.; Singh, S. J. Chem. Phys. 1977, 66, 1621.
38. Wiberg, K. B.; Murcko, M. A.; Laidig, K. E.; MacDougall, P. J. J. Phys. Chem. 1990, 94, 6956.
39. Engvist, O.; Karlström, G.; Widmark, P.-O. Chem. Phys. Lett. 1977, 265, 19.
40. Craig, N. C.; Chen, A.; Suh, K. H.; Klee, S.; Mellau, G. C.; Winnewisser, B. P.; Winnewisser, M. J. Am. Chem. Soc. 1997, 119, 4789.
41. Papasavva, S.; Tai, S.; Hunger, K. H.; Kenny, J. E. J. Geophys. Res. 1997, 102, 13643.
42. Aleksanyan, V. T.; Samvelyan, S. Kh. In Vibrational Spectra and Structure; Dung, J. R., Ed.; Elsevier: New York, 1985; Vol. 14, Chap. 5.
43. Ramos, M. N.; Fausto, R.; Teixeira-Dias, J. J. C.; Castiglioni, C.; Gussoni, M.; Zerbi, G. J. Mol. Struct. 1991, 248, 281.
44. Goodwin, A. R. H.; Morrison, G.; J. Phys. Chem. 1992, 96, 5521.
45. Roehl, C. M.; Boglu, D.; Bruehl, C.; Moortgat, G. K. Geophys. Res. Lett. 1995, 22, 815.