Definitive ab initio structure for the X̃2A′H2PO radical and resolution of the P-O stretching mode assignment

Journal of Chemical Physics

Volumn 109, Issue 7, 1998, Pages 2694-2699

  Wesolowski, Steven S ^a   Johnson, Eric M ^a   Leininger, Matthew L ^a   Crawford, T Daniel ^a   Schaefer, Henry F ^a  

^a UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001242168     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476869     Document Type: Article

References (47)

1. M. Jacobi and A. Henne, J. Radiat. Curing 10, 16 (1983).
2. M. Jacobi and A. Henne, Polym. Paint Color J. 175, 636 (1985).
3. W. Rutsch, K. Dietliker, D. Leppard, M. Kohler, L. Misev, U. Kolczak, and G. Rist, Prog. Organic Coatings 27, 227 (1996).
4. T. Sumiyoshi, W. Schnabel, A. Henne, and P. Lechtken, Polymer 26, 141 (1985).
5. T. Sumiyoshi and W. Schnabel, Makromol. Chem. 186, 1811 (1985).
6. A. Kajiwara, Y. Konishi, Y. Morishima, W. Schnabel, K. Kuwata, and M. Kamachi, Macromolecules 26, 1656 (1993).
7. M. Kamachi, A. Kajiwara, K. Saegusa, and Y. Morishima, Macromolecules 26, 7369 (1993).
8. U. Kolczak, G. Rist, K. Dietliker, and J. Wirz, J. Am. Chem. Soc. 118, 6477 (1996).
9. T. Hirao, S. Saito, and H. Ozeki, J. Chem. Phys. 105, 3450 (1996).
10. B. F. M. de Waal, O. M. Aagaard, and R. A. J. Janssen, J. Am. Chem. Soc. 113, 9471 (1991).
11. Y. Ayant, A. Therand, L. Werbelov, and P. Tordo, J. Magn. Reson. 72, 251 (1987).
12. G. Sluggett, P. McGarry, I. Koptyug, and N. Turro, J. Am. Chem. Soc. 118, 7367 (1996).
13. N. J. Winter, J. Fossey, B. Beccard, Y. Berchadsky, F. Vila, L. Werbelow, and P. Tordo, J. Phys. Chem. 90, 6749 (1986).
14. Y. Ayant, A. Thevand, L. Werbelow, and P. Tordo, J. Magn. Reson. 72, 251 (1987).
15. R. Withnall and L. Andrews, J. Phys. Chem. 92, 4610 (1988).
16. M. T. Nguyen and T. K. Ha, Chem. Phys. 131, 245 (1989).
17. C. J. Cramer and M. H. Lim, J. Phys. Chem. 98, 5024 (1994).
18. M. Nguyen, S. Creve, and L. Vanquickenborne, J. Phys. Chem. 101, 3174 (1997).
19. S. Yabushita and M. S. Gordon, Chem. Phys. Lett. 91, 1743 (1987).
20. J. A. Boatz, M. W. Schmidt, and M. S. Gordon, J. Phys. Chem. 91, 1743 (1987).
21. K. E. Edgecombe, J. Mol. Struct.: THEOCHEM 226, 157 (1991).
22. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
23. T. H. Dunning, J. Chem. Phys. 53, 2823 (1970).
24. T. H. Dunning and P. J. Hay, in Modern Theoretical Chemistry, edited by H. F. Schaefer (Plenum, New York, 1977), Vol. 3, p. 1.
25. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
26. D. E. Woon and T. H. Dunning, J. Chem. Phys. 98, 1358 (1993).
27. A. D. McLean and G. Chandler, J. Chem. Phys. 72, 5639 (1980).
28. T. H. Dunning, J. Chem. Phys. 55, 716 (1971).
29. f(O)=1.428.
30. d(H)=1.057.
31. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
32. M. Rittby and R. J. Bartlett, J. Phys. Chem. 92, 3033 (1988).
33. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
34. R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990)
35. erratum: 167, 609 (1990).
36. J. Gauss, W. J. Lauderdale, J. F. Stanton, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett. 182, 207 (1991).
37. J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys. 95, 2639 (1991).
38. J. Gauss, W. J. Lauderdale, J. F. Stanton, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett. 182, 207 (1991).
39. J. D. Watts, J. Gauss, and R. J. Bartlett, Chem. Phys. Lett. 200, 1 (1992).
40. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993).
41. S. A. Perera, J. D. Watts, and R. J. Bartlett, J. Chem. Phys. 100, 1425 (1994).
42. C. L. Janssen, E. T. Seidl, G. E. Scuseria, T. P. Hamilton, Y. Yamaguchi, R. B. Remington, Y. Xie, G. Vacek, C. D. Sherrill, T. D. Crawford, J. T. Fermann, W. D. Allen, B. R. Brooks, G. B. Fitzgerald, D. J. Fox, J. F. Gaw, N. C. Handy, W. D. Laidig, T. J. Lee, R. M. Pitzer, J. E. Rice, P. Saxe, A. C. Scheiner, and H. F. Schaefer, PSI 2.0.8, PSITECH, Inc., Watkinsville, GA30677, 1995. This program is generally available for a handling fee of $100.
43. J. F. Stanton, J. Gauss, W. J. Lauderdale, J. D. Watts, and R. J. Bartlett, ACES II. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
44. N. C. Handy, J. A. Pople, M. Head-Gordon, K. Raghavachari, and G. W. Trucks, Chem. Phys. Lett. 164, 185 (1989).
45. J. F. Stanton, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 97, 5554 (1992).
46. W. Weltner, Magnetic Atoms and Molecules (Van Nostrand, New York, 1983).
47. J. W. Gauld, L. A. Eriksson, and L. Radom, J. Phys. Chem. 101, 1352 (1997).