Structure and stability of the N-hydroxyurea dimer: Post-Hartree-Fock quantum mechanical study

Journal of Chemical Physics

Volumn 113, Issue 14, 2000, Pages 5784-5790

  Jabalameli, Ali ^a   Venkatraman, Ramaiyer ^a   Nowek, Andrzej ^a   Sullivan, Richard H ^a  

^a JACKSON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; ENTHALPY; MOLECULAR STRUCTURE; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; QUANTUM THEORY;

HYDOXYUREA; INTERMOLECULAR INTERACTIONS; POTENTIAL ENERGY SURFACES;

DIMERS;

EID: 84961983680     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1288916     Document Type: Article

References (15)

1. P. Tosi, E. Ottaviani, S. Tura, and J. W. Darnowski, Eur. J. Haematology 52, 291 (1994).
2. F. Lori, A. Malykh, and A. Cara, Science 266, 801 (1994).
3. I. H. Krakoff, H. Savel, and M. L. Murphy, Cancer Chemother. Rep. 40, 53 (1964).
4. J. H. Lerner, G. L. Beckloff, and M. C. Goodwin, Am. Surg. 36, 401 (1970).
5. L. A. Rodriques, M. Prados, and D. Fulton, Neurosurgery 22, 691 (1988).
6. G. La Manna and G. Barone, Int. J. Quantum Chem. 57, 971 (1996).
7. A. Jabalameli, A. Nowek, O. Hart, R. Sullivan, and J. Leszczynski, J. Mol. Struct.: THEOCHEM 425, 161 (1998).
8. A. Jabalameli, N. U. Zhanpeisov, A. Nowek, R. H. Sullivan, and J. Leszczynski, J. Phys. Chem. 101, 3619 (1997).
9. (a) M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. I. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart and J. A. Pople, GAUSSIAN92, Revision A (Gaussian, Inc., Pittsburgh, Pennsylvania, 1992):
10. (b) M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN 94, Revision D.3 (Gaussian, Inc., Pittsburgh, Pennsylvania, 1995).
11. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
12. G. Chalasinski and M. M. Sczesniak, Mol. Phys. 63, 205 (1988).
13. Modified version of GAMESS. See, M. W. Schmidt, K. K. Baldridge, J. A. Boatz, J. H. Jensen, S. Koseki, M. S. Gordon, K. A. Nguyen, T. L. Windus, and S. T. Elbert, QCPE 10, 52 (1990).
14. (a) S. Miertuš, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117 (1981);
15. (b) S. Miertus and J. Tomasi, ibid. 65, 239 (1982).