Origin of the OH vibrational blue shift in the LiOH crystal

Journal of Physical Chemistry A

Volumn 112, Issue 51, 2008, Pages 13487-13494

  Hermansson, Kersti ^a   Gajewski, Grzegorz ^a   Mitev, Pavlin D ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLINE MATERIALS; ELECTRIC FIELD EFFECTS; ELECTRIC FIELDS; HYDROGEN; HYDROGEN BONDS; SULFUR COMPOUNDS;

BLUE SHIFTS; DFT CALCULATIONS; ELECTRIC FIELD STRENGTHS; HYDROGEN BONDINGS; INTER-LAYERS; INTERLAYER INTERACTIONS; OH GROUPS; SUB SYSTEMS; VIBRATIONAL FREQUENCIES; VIBRATIONAL SHIFTS;

FLOW INTERACTIONS;

EID: 58149147170     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp802426d     Document Type: Article

References (29)

1. W, S; Benedict, N.; Gailar. E. K.; Plyler, J. Chem. Phys. 1956, 24, 1139.
2. Owrutsky, J. C.; Rosenbaum. N. H.; Tack, L. M; Saykally, R. J. J. Chem. Phys. 1985, 83, 5338.
3. Ernst, Th. Z. Phys. Chem 1933, B20, 65.
4. Götthcher, S.; Kieselbach, B. Acta Crystallogr. 1976, A32, 185.
5. Mair, S. L. Acta Crystallogr. 1978, A34, 542.
6. Hase, Y.; Yoshida, I. V. P. Chem. Phys. Lett. 1979, 65, 46.
7. Buchanan, R. A.; Kinsey. E. L.; Caspers. H. H. J. Chem. Phys. 1962 36, 2665.
8. Yoshida, I. V. P.; Hase, Y. Spectrotrosc. Lett. 1979, 12, 409.
9. Tanigawa, H.; Tanaka, S. J. Nucl. Sci. Technol. 2001, 38, 1005.
10. Mérawa, M.; Labequerie. P.; Ugliengo, P.; Doll. K.; Dovesi, R. Chem. Phys. Lett. 2004, 387, 453.
11. Gajewski. G.; Mitev, P.; Hermansson, K. J. Chem. Phys. 2008, 129, 064502.
12. Hermansson, K. J. Chem. Phys. 1991, 95, 3578.
13. Hermansson, K. Chem. Phys. 1992, 159, 67.
14. Hermansson, K. Chem. Phys. 1993, 170, 177.
15. Hermansson, K. Int. J. Quantum Chem. 1993, 45, 747; Eratum. Int. J. Quantum Chem. 1993, 47, 175.
16. Hermansson. K. J. Chem. Phys. 1993, 99, 861.
17. Kresse, G.; Hafner. J. Phys. Rev. B 1993, 47, 558; Phys. Rev. B 1994, 49, 14251.
18. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169.
19. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15.
20. Perdew, J. P.; Chevary. J. A.; Vosko, S. H.; Jackson, K. A.; Pederson. M. R.; Singh, D. J.; Fiolhais. C. Phys. Rev. B 1992, 46, 6671; Phys. Rev. B 1993 48, 4978.
21. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
22. Kresse, G.; Hafner, J. J. Phys.; Condens. Matter 1994, 6, 8245.
23. Rehfuss, B. D.; Crofton, M. W.; Oka, T. J. Chem. Phys. 1986, 85, 1785.
24. Wójcik. M. J.; Lindgren. J.; Tegenfeldt. J. Chem. Phys. Lett. 1983, 99, 112.
25. Saunders, V. R.; Dovesi, R.; Roetti, C.; Orlando, R.; Zicovieh- Wilson, C. M.; Harrison, N. M.; Doll, K.; Civalleri, B.; Bush, I.; D'Arco, Ph.; Llunell, M. CRYSTAL2003 User's Manual; University of Torino: Torino, 2003.
26. Ojamäe, L.; Hermansson, K.; Pisani, C.; Causà, M.; Roetti, C. Acta Crystallogr. 1994, B50, 268. '
27. Campbell, I. D.; Coogan, C. K. J. Chem. Phys. 1965, 42, 2738.
28. Bader, R. F. W. Atoms in Molecules - A Quantum Theory; Oxford University Press: Oxford, U.K., 1990.
29. Becke, A. D.; Edgecombe, K. E. J. Chem. Phys. 1990, 92, 5397.