Predicting physical properties of peroxynitrite by quantum mechanics

Methods in Enzymology

Volumn 269, Issue , 1996, Pages 329-346

  Hamilton, Tracy P ^a   Tsai, Hui Hsu ^a   Beckman, Joseph S ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

NITRIC OXIDE; PEROXYACETYLNITRATE;

ARTICLE; CHEMICAL REACTION; ENERGY TRANSFER; INFRARED RADIATION; MOLECULAR MODEL; NUCLEAR MAGNETIC RESONANCE; PRIORITY JOURNAL; QUANTUM MECHANICS; RAMAN SPECTROMETRY; ULTRAVIOLET SPECTROSCOPY;

EID: 0029794382     PISSN: 00766879     EISSN: None     Source Type: Book Series    
DOI: 10.1016/s0076-6879(96)69034-x     Document Type: Article

References (33)

1. Cache Scientific, Inc., Beaverton, OR.
2. Wavefunction, Inc., Irvine, CA.
3. TRIPOS Associates, St. Louis, MO.
4. Gaussian, Inc., Pittsburgh, PA.
5. J. B. Foresman and Æleen Frisch, "Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian," Gaussian, Inc., Pittsburgh, PA, 1995.
6. J. P. Lowe, "Quantum Chemistry," 2nd ed. Academic Press, San Diego, CA, 1993.
7. E. B. Wilson, J. C. Decius, and P. C. Cross, "Molecular Vibrations." McGraw-Hill, New York, 1955.
8. C. Møller and M. S. Plesset, Phys. Rev. 4, 618 (1934).
9. J. A. Pople, R. Seeger, and R. Krishnan, Int. J. Quantum Chem., Quantum Chem. Symp. 11, 149 (1977).
10. R. J. Bartlett and D. M. Silver, Phys. Rev. A 10, 1927 (1974).
11. K. Raghavachari, J. A. Pople, E. S. Replogle, and M. Head-Gordon, J. Chem. Phys. 94, 5579 (1990).
12. J. Čižek and J. Paldus, Phys. Scr. 21, 251 (1980).
13. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
14. R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990).
15. A. E. Reed and F. Weinhold, J. Am. Chem. Soc. 108, 3586 (1986).
16. M. Shen, Y. Xie, H. F. Schaefer, and C. A. Deakyne, J. Chem. Phys. 93, 3379 (1990).
17. W. H. Koppenol and L. Klasinc, Int. J. Quantum Chem. 20, 1 (1993).
18. M. Krauss, Chem. Phys. Lett. 222, 513 (1994).
19. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
20. R. F. W. Bader, "Atoms in Molecules: A Quantum Theory." Oxford Univ. Press, Oxford, 1990.
21. J. Cioslowski and S. T. Mixon, J. Am. Chem. Soc. 113, 4142 (1991).
22. J. Gauss, Chem. Phys. Lett. 191, 614 (1992).
23. Dr. R. J. Bartlett, Quantum Theory Project, University of Florida, Gainesville.
24. J.-H. M. Tsai, J. G. Harrison, J. C. Martin, T. P. Hamilton, M. van der Woerd, M. Jablonski, and J. S. Beckman, J. Am. Chem. Soc. 116, 4115 (1994).
25. D. S. Bohle, B. Hansert, S. C. Pauson, and B. D. Smith, J. Am. Chem. Soc. 116, 7423 (1994).
26. H.-H. Tsai, T. P. Hamilton, J.-H. M. Tsai, and J. S. Beckman, Struct. Chem. 6, 323 (1995).
27. W.-J. Lo, Y.-P. Lee, J.-H. M. Tsai, H.-H. Tsai, T. P. Hamilton, J. G. Harrison, and J. S. Beckman, J. Chem. Phys. 103, 4026 (1995).
28. J.B.Foresman,M. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Chem. Phys. 96, 135 (1992).
29. W.-J. Lo, Y.-P. Lee, J.-H. M. Tsai, and J. S. Beckman, Chem. Phys. Lett. 242, 147 (1995).
30. J. M. Garcia de la Vega and E. S. Fabian, Int. J. Quantum Chem. 52, 947 (1994).
31. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
32. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
33. H.-H. Tsai, T. P. Hamilton, J.-H. M. Tsai, J. G. Harrison, and J. S. Beckman, J. Phys. Chem. (in press).