Hyperfine coupling constants of organic radicals

Journal of Chemical Physics

Volumn 106, Issue 10, 1997, Pages 4061-4066

  Perera, S Ajith ^a   Salemi, Lynn M ^a   Bartlett, Rodney J ^a  

^a UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000281434     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473512     Document Type: Article

References (36)

1. D. M. Chipman, in Quantum Mechanical Electronic Structure Calculations, edited by S. R. Langhoff (Kluwer, Netherlands, 1995), pp. 109-138.
2. H. Sekino and R. J. Bartlett, J. Chem. Phys. 82, 4225 (1985).
3. D. M. Chipman, I. Carmichael, and D. Feller, J. Phys. Chem. 95, 4702 (1991).
4. V. Barone, A. Grand, C. Minichino, and R. Subra, J. Chem. Phys. 99, 6787 (1993).
5. L. A. Eriksson, V. G. Malkina, O. L. Malkina, and D. R. Salahub, J. Chem. Phys. 99, 9756 (1993).
6. D. M. Chipman, Theor. Chim. Acta 76, 73 (1989).
7. D. Feller and E. R. Davidson, in Molecular Spectroscopy, Electronic Structure, and Intermolecular Interactions, edited by Z. B. Maksić (Springer, Berlin, 1991), Vol. 3.
8. B. Engles, S. D. Peyerimhoff, S. P. Karna, and F. Grein, Chem. Phys. Lett. 18, 397 (1988).
9. H. Nakatsuji, M. Ehara, and T. Momose, J. Chem. Phys. 100, 5821 (1994).
10. B. Fernandez, P. Jørgensen, J. Byberg, J. Olsen, T. Helgaker, and H. J. A. Jensen, J. Chem. Phys. 97, 3412 (1992).
11. L. Eriksson, V. G. Malkin, O. L. Malikina, and D. R. Salahub, Int. J. Quantum Chem. 52, 879 (1994).
12. R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1994), Vol. 5, pp. 95-165.
13. E. A. Salter, G. W. Trucks, and R. J. Bartlett, J. Chem. Phys. 90, 1752 (1989); R. J. Bartlett, in Geometrical Derivatives of Energy Surfaces and Molecular Properties, edited by P. Jørgensen and J. Simons (Reidel, Dordrecht, 1986), pp. 35-41.
14. E. A. Salter, G. W. Trucks, and R. J. Bartlett, J. Chem. Phys. 90, 1752 (1989); R. J. Bartlett, in Geometrical Derivatives of Energy Surfaces and Molecular Properties, edited by P. Jørgensen and J. Simons (Reidel, Dordrecht, 1986), pp. 35-41.
15. R. J. Bartlett, in Modern Electronic Structure Theory, Part II, edited by D. R. Yarkony (World Scientific, Singapore, 1996).
16. S. A. Perera, J. D. Watts, and R. J. Bartlett, J. Chem. Phys. 100, 1425 (1994).
17. S. A. Perera and R. J. Bartlett, Chem. Phys. Lett. 216, 606 (1993).
18. ACES II program is a product of the Quantum Theory Project, University of Florida, J. F. Stanton, J. Gauss, J. D. Watts, M. Nooijen, N. Oliphant, S. A. Perera, P. G. Szalay, W. J. Lauderdale, S. R. Gwaltney, S. Beck, A. Balkova, D. E. Bernholdt, K. K. Baeck, H. Sekino, P. Rozyczko, C. Huber, and R. J. Bartlett, integral packages included are VMOL (J. Almlöf and P. Taylor); VPROPS (P. R. Taylor); A modified version of ABACUS integral derivative package (T. U. Helgaker, H. J. Aa. Jensen, J. Olsen and P. Jørgensen and P. R. Taylor).
19. G. D. Purvis III, H. Sekino, and R. J. Bartlett, Collect. Czech. Chem. Commun. 53, 2203 (1988).
20. N. Ishii and T. Shimizu, Chem. Phys. Lett. 225, 462 (1994).
21. L. B. Knight, Jr., W. P. Miller, C. A. Arrington, and D. Feller, J. Chem. Phys. 91, 4468 (1989).
22. D. Feller and E. R. Davidson, Theor. Chim. Acta 68, 57 (1985).
23. H. Nakatsuji and M. Izawa, J. Chem. Phys. 100, 6205 (1994).
24. H. U. Suter, V. Pless, M. Ernzerhof, and B. Engles, Chem. Phys. Lett. 230, 398 (1994).
25. D. M. Chipman, J. Chem. Phys. 96, 3294 (1992).
26. W. D. Laidig, G. D. Purvis III, and R. J. Bartlett, Int. J. Quantum Chem. Symp. 16, 561 (1982).
27. J. F. Stanton, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 97, 5554 (1992).
28. A. Fortunelli, Int. J. Quantum Chem. 52, 97 (1994).
29. N. Nakano, K. Morihashi, and O. Kikuchi, Bull. Chem. Soc. Jpn. 65, 603 (1992).
30. H. J. McManus, R. W. Fessenden, and D. M. Chipman, J. Phys. Chem. 92, 3778 (1988).
31. G. Herzberg, Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules (Van Nostrand, New York, 1966).
32. R. W. Fessenden, J. Chem. Phys. 71, 74 (1967).
33. A. R. W. McKellar and T. J. Sears, Can. J. Phys. 61, 480 (1983).
34. D. M. Chipman (private communication).
35. R. W. Fessenden and R. H. Schuler, J. Chem. Phys. 39, 2147 (1963).
36. R. F. Kiefl, P. W. Percival, J. C. Brodovitch, S. K. Leung, D. Yu, K. Venkateswaran, and S. F. J. Fox, Chem. Phys. Lett. 143, 613 (1988).