How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study

Journal of Chemical Physics

Volumn 119, Issue 12, 2003, Pages 6184-6193

  Hardy, Edme H ^a,c   Müller, Markus G ^a   Vogt, Patrick S ^a   Bratschi, Christoph ^a   Kirchner, Barbara ^a,d   Huber, Hanspeter ^a   Searles, Debra J ^b  

^a UNIVERSITY OF BASEL   (Switzerland)

^b GRIFFITH UNIVERSITY   (Australia)

^c UNIVERSITY OF KARLSRUHE   (Germany)

^d UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL RELAXATION; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; SURFACE PROPERTIES;

DEUTERONS;

FLUID DYNAMICS;

EID: 0142026567     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1602071     Document Type: Article

References (30)

1. B. C. Gordalla and M. D. Zeidler, Mol. Phys. 59, 817 (1986).
2. R. Eggenberger, S. Gerber, H. Huber, D. Searles, and M. Welker, J. Chem. Phys. 97, 5898 (1992).
3. R. Eggenberger, S. Gerber, H. Huber, D. Searles, and M. Welker, Mol. Phys. 80, 1177 (1993).
4. R. Eggenberger, S. Gerber, H. Huber, and M. Welker, Chem. Phys. 177, 91 (1993).
5. R. Eggenberger, S. Gerber, H. Huber, D. Searles, and M. Welker, J. Comput. Chem. 14, 1553 (1993).
6. H. Huber, Z. Naturforsch. A 49, 103 (1994).
7. B. Kirchner, E. Ermakova, G. Steinebrunner, A. J. Dyson, and H. Huber, Mol. Phys. 94, 257 (1998).
8. M. Holz, R. Haselmeier, A. J. Dyson, and H. Huber, Phys. Chem. Chem. Phys. 2, 1717 (2000).
9. A. Halkier, B. Kirchner, H. Huber, and M. Jaszunski, Chem. Phys. 253, 183 (2000).
10. B. Kirchner, D. J. Searles, A. J. Dyson, P. S. Vogt, and H. Huber, J. Am. Chem. Soc. 122, 5379 (2000).
11. M. G. Müller, B. Kirchner, P. S. Vogt, H. Huber, and D. J. Searles, Chem. Phys. Lett. 346, 160 (2001).
12. H. Huber, B. Kirchner, and D. J. Searles, J. Mol. Liq. 98-99, 71 (2002).
13. D. J. Searles and H. Huber, in Encyclopedia of Nuclear Magnetic Resonance, edited by D. M. Grant and R. K. Harris (Wiley, Chichester, 2002), Vol. 9, pp. 215.
14. W. L. Jorgensen, J. Chandrasehkar, and J. D. Madura, J. Chem. Phys. 79, 926 (1983).
15. L. X. Dang and B. M. Pettitt, J. Phys. Chem. 91, 3349 (1987).
16. S. E. Feller, R. W. Pastor, A. Rojnuckarin, S. Bogusz, and B. R. Brooks, J. Phys. Chem. 100, 17011 (1996).
17. efg. In the case of water, where the asymmetry is very small, the difference in the values of DQCC obtained using these different definitions will be very small.
18. A. Carrington and A. D. McLachlan, Introduction to Magnetic Resonance (Harper & Row, London, 1967).
19. H. Huber, Chem. Phys. Lett. 112, 133 (1984).
20. H. Huber, J. Mol. Struct.: THEOCHEM 121, 207 (1985).
21. R. Bhattacharjee, J. S. Muenter, and M. D. Marshall, J. Mol. Spectrosc. 145, 302 (1991).
22. L. Olsen, O. Christiansen, L. Hemmingsen, S. P. A. Sauer, and K. V. Mikkelsen, J. Chem. Phys. 116, 1424 (2002).
23. P. L. Cummins, G. B. Bacskay, N. S. Hush, B. Halle, and S. Engström, J. Chem. Phys. 82, 2002 (1985).
24. E. H. Hardy, R. Witt, A. Dölle, and M. D. Zeidler, J. Magn. Reson. 134, 300 (1998).
25. E. H. Hardy, A. Zygar, and M. D. Zeidler, Z. Phys. Chem. (Munich) 214, 1633 (2000).
26. W. T. Huntress, Adv. Magn. Reson. 4, 1 (1970).
27. E. H. Hardy, A. Zygar, M. D. Zeidler, M. Holz, and F. D. Sacher, J. Chem. Phys. 114, 3174 (2001).
28. I. M. Svishchev and P. G. Kusalik, J. Phys. Chem. 98, 728 (1994).
29. P. Mark and L. Nilsson, J. Phys. Chem. A 105, 9954 (2001).
30. H. L. Friedman, in Molecular Motions in Liquids, edited by J. Lascombe (Reidel, Dodrecht, 1974), p. 87.