Theoretical investigation of hydrogen bonded water molecules in Ca(IO3)2 · 6H2O

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 54, Issue 12, 1998, Pages 1919-1926

  Niu, J E ^a   Lutz, H D ^a   Schwarz, W H E ^a  

^a UNIVERSITY OF SIEGEN   (Germany)

Author keywords

Ab initio calculations; Crystal water; Hydrogen bonds; Hydrogen positions

Indexed keywords

EID: 0346855243     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1386-1425(98)00150-4     Document Type: Article

References (31)

1. A. Braibanti, A.M. Manotti Lanfredi, M.A. Pellinghelli, A. Tiripicchio, Inorg. Chim. Acta 5 (1971) 590.
2. B. Morosin, J.G. Bergman, G.R. Crane, Acta Crystallogr. B 29 (1973) 1067.
3. E. Suchanek, S. Peter, H.D. Lutz, J. Mol. Struct. 416 (1997) 249.
4. E. Alici, T. Schmidt, H.D. Lutz, Z. Anorg. Allg. Chem. 608 (1992) 135.
5. W.R. Busing, H.A. Levy, Acta Crystallogr. 17 (1964) 142.
6. W.C. Ermler, B.J. Rosenberg, I. Shavitt, in: R.J. Bartlett (Ed.), Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, Reidel, Dordrecht, 1985, p. 171.
7. W.C. Hamilton, J.A. Ibers, Hydrogen Bonding in Solids, Benjamin, New York, 1968.
8. A. Novak, Struct. Bonding (Berlin) 78 (1974) 177.
9. H.D. Lutz, C. Jung, J. Mol. Struct. 404 (1997) 63.
10. W. Mikenda, J. Mol. Struct. 147 (1986) 1.
11. S. Montero, Phys. Status Solidi B 65 (1974) 133.
12. H.D. Lutz, J. Henning, W. Buchmeier, B. Engelen, J. Raman Spectrosc. 15 (1984) 336.
13. H. Möller, J.E. Niu, H.D. Lutz, W.H.E Schwarz, J. Mol. Struct. 436/7 (1997) 233.
14. K. Hermansson, J. Lindgren, H. Ågren, Mol. Phys. 57 (1986) 857.
15. M.J. Frisch, mult. al. and J.A. Pople, GAUSSIAN94 program, Gaussian Inc., Pittsburgh PA, 1994.
16. W.J. Hehre, L. Radom, P. von Rague Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
17. A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 97 (1992) 2571.
18. B. Roos and U. Wahlgren, Madelung Program, University of Stockholm, Stockholm, 1969.
19. D.A. Long, Raman Spectroscopy, McGraw-Hill, New York, 1977.
20. R. Claus, L. Merten, J. Brandmüller, Light Scattering by Phonon-Polarions, Springer, Berlin, 1975.
21. H.D. Lutz, C. Jung, M. Trömel, J. Lösel, J. Mol. Struct. 351 (1995) 205.
22. E. Suchanek, Doctoral Thesis, University of Siegen, 1998 and private communications, 1997.
23. H.D. Lutz, Struct. Bonding (Berlin) 69 (1988) 97.
24. J.R. Scherer, R.G. Snyder, J. Chem. Phys. 67 (1977) 4794.
25. W.F. Murphy, Mol. Phys. 33 (1977) 1701; 36 (1978) 727.
26. W.F. Murphy, Mol. Phys. 33 (1977) 1701; 36 (1978) 727.
27. J.-a. Bian, Z.-d. Chen, J. Phys. Chem. A 101 (1997) 3526.
28. M.C. Van Hemert, C.E. Blom, Mol. Phys. 43 (1981) 229.
29. D.J. Swanton, G.B. Bacskay, N.S. Hush, Chem. Phys. 83 (1984) 69.
30. A. Stirling, J. Chem. Phys. 104 (1995) 1254.
31. R.D. Amos, J. Chem. Soc. Faraday Trans. II 83 (1987) 1595.