Electron transition current density in molecules. 3. Ab initio calculations for vibrational transitions in ethylene and formaldehyde

Journal of the American Chemical Society

Volumn 119, Issue 44, 1997, Pages 10620-10626

  Freedman, Teresa B ^a   Shih, Mei Ling ^a   Lee, Eunah ^a   Nafie, Laurence A ^a  

^a SYRACUSE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ETHYLENE; FORMALDEHYDE;

ARTICLE; CALCULATION; CIRCULAR DICHROISM; ELECTRON; MOLECULE;

EID: 0030771077     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9701568     Document Type: Article

References (16)

1. Nafie, L. A. J. Phys. Chem., in press.
2. Freedman, T. B.; Gao, X.; Shih, M.-L.; Nafie, L. A. J. Phys. Chem., submitted.
3. Nafie, L. A. J. Chem. Phys. 1983, 79, 4950-4957.
4. Nafie, L. A. J. Chem. Phys. 1992, 96, 5687-5702.
5. Yang, D.; Rauk, A. J. Chem. Phys. 1992, 97, 6517-6534.
6. Freedman, T. B.; Nafie, L. A. Chem. Phys. Lett. 1986, 126, 441-446.
7. Amos, R. D.; Jalkanen, L. J.; Stephens, P. J. J. Phys. Chem. 1988, 92, 5571-5575.
8. 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 C; Gaussian, Inc.: Pittsburgh, PA, 1992.
9. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; 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, B.3 ed.; Gaussian, Inc.: Pittsburgh. PA. 1995.
10. Wiberg K. B.; Hadad, C. M.; Foresman, J. B.; Chupka, W. A. J. Phys. Chem. 1992, 96, 10756-10768.
11. Thieste, D.; Jones, R. D.; Callis, P. R. Chem. Phys. Lett. 1987, 133, 14.
12. Nafie, L. A.; Walnut, T. H. Chem. Phys. Lett. 1977, 49, 441-446.
13. Nafie, L. A.; Polavarapu, P. L. J. Chem. Phys. 1981, 75, 2935.
14. Stephens, P. J. J. Phys. Chem. 1987, 91, 1712.
15. Freedman, T. B.; Nafie, L. A.; Yang, D. Chem. Phys. Lett. 1994, 227, 419-428.
16. Freedman, T. B.; Gigante, D. M.; Lee, E.; Nafie, L. A, unpublished results.