Spin-spin coupling constants for water polymers and hydronium ion complexes with water

Molecular Physics

Volumn 106, Issue 12-13, 2008, Pages 1461-1471

  Del Bene, Janet E ^a   Elguero, Jose ^b  

^a YOUNGSTOWN STATE UNIVERSITY   (United States)

^b INSTITUTO DE QUÍMICA MÉDICA   (Spain)

Author keywords

Complexes of OH3+ with H2O; EOM CCSD coupling constants; Hydronium ion; Water clusters

Indexed keywords

CHLORINE COMPOUNDS;

AB INTIO; CCSD CALCULATIONS; COMPLEXES OF OH3+ WITH H2O; EOM-CCSD COUPLING CONSTANTS; HYDRONIUM ION; HYDRONIUM IONS; SPIN-SPIN COUPLING CONSTANTS; WATER CLUSTERS;

SPIN DYNAMICS;

EID: 52149095196     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970801982530     Document Type: Article

References (43)

1. C. Millot and A.J. Stone, Mol. Phys. 77, 439 (1992).
2. M.P. Hodges, A.J. Stone, and S.S. Xantheas, J. Phys. Chem. A 101, 9163 (1997).
3. A.J. Stone, Science 315, 1228 (2007).
4. R. Bukowski, K. Szalewicz, G. Groenenboom, et al., A. Science 315, 1249 (2007).
5. M.P. Hodges and A.J. Stone, J. Phys. Chem. A 102, 2455 (1998).
6. M.P. Hodges and A.J. Stone, J. Chem. Phys. 110, 6766 (1999).
7. J.E. Del Bene and J. Elguero, Solid State NMR. DOI:10.1016/j.ssnmr.2007. 10.004.
8. J.A. Pople, J.S. Binkley and R. Seeger, Int. J. Quantum Chem. Quantum Chem. Symp. 10, 1 (1976).
9. R. Krishnan and J.A. Pople, Int. J. Quantum Chem. 14, 91 (1978).
10. R.J. Bartlett and D.M. Silver, J. Chem. Phys. 62, 3258 (1975).
11. R.J. Bartlett and G.D. Purvis, Int. J. Quantum Chem. 14, 561 (1978).
12. W.J. Hehre, R. Ditchfield, and J.A. Pople, J. Chem. Phys. 56, 2257 (1982).
13. P.C. Hariharan and J.A. Pople, Theor. Chim. Acta 238, 213 (1973).
14. G.W. Spitznagel, T. Clark, J. Chandrasekhar, et al., J. Comput. Chem. 3, 3633 (1982).
15. T. Clark, J. Chandrasekhar, G.W. Spitznagel, and P.v.R. Schleyer, J. Comput. Chem. 4, 294 (1984).
16. O. Mó, M. Yäñez, and J. Elguero, J. Chem. Phys. 97, 6628 (1992).
17. D.J. Wales, J. Am. Chem. Soc. 115, 11180 (1993).
18. J.M. Ugalde, I. Alkorta, and J. Elguero Angew, Chem. Int. Ed. 39, 717 (2000).
19. F.N. Keutsch and R.J. Saykally, Proc. Nat. Ac. Sci. 98, 10533 (2001).
20. G.S. Tschumper, M.L. Leininger, B.C. Hoffman, et al., J. Chem. Phys. 116, 690 (2002).
21. S.A. Perera, H. Sekino, and R.J. Bartlett, J. Chem. Phys. 101, 2186 (1994).
22. S.A. Perera, M. Nooijen and R.J. Bartlett, J. Chem. Phys. 104, 3290 (1996).
23. S.A. Perera and R.J. Bartlett, J. Am. Chem. Soc. 117, 8476 (1995).
24. S.A. Perera and R.J. Bartlett, J. Am. Chem. Soc. 118, 7849 (1996).
25. A. Schäfer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
26. T.H. Dunning Jr, J. Chem. Phys. 90, 1007 (1989).
27. D.E. Woon and T.H. Dunning Jr, J. Chem. Phys. 103, 4572 (1995).
28. S. Kirpekar, H.J.A. Jensen and J. Oddershede, Chem. Phys. 188, 171 (1994).
29. A. Frisch, M.J. Frisch, G.W. Trucks, et al., Gaussian 03, Gaussian, Inc. Wallingford, CT, (2003).
30. J.F. Stanton, J. Gauss, J.D. Watts, et al., ACES II a program product of the Quantum Theory Project, University of Florida, Gainesville, FL.
31. H. Cybulski and J. Sadlej, Chem. Phys. 323, 218 (2006).
32. H. Cybulski, M. Pecul, and J. Sadlej, J. Chem. Phys. 326, 431 (2006).
33. L.B. Krivdin and R.H. Contreras, Ann. Rep. NMR Spectrosc. 61, 133 (2007).
34. A.E. Florin and M. Alei, J. Chem. Phys. 47, 4268 (1967).
35. R.E. Wasylishen and J.O. Friedrich, Can. J. Chem. 65, 2238 (1987).
36. N.M. Sergeyev, N.D. Sergeyeva, Yu. A. Strelenko, et al., Chem. Phys. Lett. 277, 142 (1997).
37. J.E. Del Bene, S.A. Perera, and R.J. Bartlett, J. Am. Chem. Soc. 122, 3560 (2000).
38. J.E. Del Bene and J. Elguero, Magn. Reson. Chem. 42, 421 (2004).
39. J.E. Del Bene and J. Elguero, J. Am. Chem. Soc. 126, 15624 (2004).
40. J.E. Del Bene and J. Elguero, J. Phys. Chem. A 108, 11762 (2004).
41. S. Berger, S. Braun and H.O. Kalinowski, NMR Spectroscopy of Non-Metallic Elements (John Wiley and Sons, Chichester, 1997), p. 245.
42. S. Berger, S. Braun and H.O. Kalinowski, NMR Spectroscopy of Non-Metallic Elements (John Wiley and Sons, Chichester, 1997), p. 587.
43. K.P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand, Reinhold, New York, 1979).