Prediction of the Molecular Structure, Internal Rotational Barriers and Vibrational Frequencies of Formamide by Non-local Density Functional Theory

Journal of Chemical Research - Part S

Volumn , Issue 1, 1998, Pages 1-

  Axe, Frank U ^a   Renugopalakrishnan, Venkatesan ^a,b,c   Hagler, Arnold T ^a  

^a Biosym/MSI   (United States)

^b HARVARD MEDICAL SCHOOL   (United States)

^c UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 2542617576     PISSN: 03082342     EISSN: None     Source Type: Journal    
DOI: 10.1039/a706017c     Document Type: Article

References (15)

1. T. Zeigler, Chem. Rev., 1991, 91, 651.
2. J. W. Andzelm and E. Eimmer, J. Chem. Phys., 1992, 96, 1280.
3. N. L. Allinger, R. S. Grev, B. F. Yates and H. F. Schaeffer III, J. Am. Chem. Soc., 1990, 112, 114.
4. J. Bojarath, D. H. Kitson, G. Fitzgerald, J. W. Andzelm, J. Kraut and A. T. Hagler, Proteins, 1991, 9, 217.
5. C. C. Costain and J. M. Dowling, J. Chem. Phys., 1953, 32, 158.
6. R. J. Kurland and E. B. Wilson, J. Chem. Phys., 1957, 27, 585.
7. T. Drakenberg and S. Forsen, J. Phys. Chem., 1970, 74, 1.
8. C. L. Brummel, M. Shen, K. B. Hevelt and L. A. Philips, J. Opt. Soc. Am., 1994, B11, 176 and references cited therein.
9. N. Burton, S. S.-L. Chiu, M. M. Davidson, D. V. S. Green, I. H. Hillier, J. J. W. McDouall and M. A. Vincent, J. Chem. Soc., Faraday Trans. 2, 1993, 89, 2631.
10. F. Sim, A. St-Amant, I. Papai and D. H. Salahub, J. Am. Chem. Soc., 1992, 114, 4391.
11. D. A. Dixon and N. Matsuzawa, J. Phys. Chem., 1994, 98, 3967 and references cited therein.
12. J. Florian and N. Matsuzawa, J. Phys. Chem., 1994, 98, 3681.
13. X. C. Wang, J. Nichols, M. Feyereisen, M. Gutowski, J. Boatz, A. D. J. Haymet and J. Simons, J. Phys. Chem., 1991, 95, 10 419.
14. K. B. Wiberg and C. M. Breneman, J. Am. Chem. Soc., 1992, 114, 831.
15. A. D. Becke, J. Chem. Phys., 1993, 98, 5648.