The use of quantum chemical semiempirical methods to calculate the lattice energies of organic molecular crystals. Part I: The three polymorphs of glycine

Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences

Volumn 55, Issue 6-7, 2000, Pages 609-615

  Raabe, Gerhard ^a,b  

^a UNIVERSITY HOSPITAL RWTH AACHEN   (Germany)

^b RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

Glycine; Lattice Energy; Semiempirical Methods

Indexed keywords

EID: 0040199644     PISSN: 09320784     EISSN: None     Source Type: Journal    
DOI: 10.1515/zna-2000-6-708     Document Type: Article

References (48)

1. R.C.Bingham, M. J. S. Dewar, and D.H. Lo, J. Amer. Chem. Soc. 97, 1285 (1975).
2. R. C. Bingham, M. J. S. Dewar, and D. H. Lo, J. Amer. Chem. Soc. 97, 1294 (1975).
3. M. J. S. Dewar and W. Thiel, J. Amer. Chem. Soc. 99, 4899 (1977).
4. M. J. S. Dewar and W. Thiel, J. Amer. Chem. Soc. 99, 4907 (1977).
5. M. J. S. Dewar, E. G. Zochisch, E. F. Healy, and J. J. P. Stewart, J. Amer. Chem. Soc. 107, 3902 (1985).
6. J. J. P. Stewart, J. Comput. Chem. 10, 209 (1989).
7. A. J. Pertsin and A. I. Kitaigorodsky, The Atom-Atom Potential Method. Springer Series in Chemical Physics Vol. 43, (1987) Springer-Verlag, Berlin 1987.
8. G. Raabe, Z. Naturforsch. 54a, 611 (1999).
9. J. N. Murrell, M. Randić, and D. R. Williams, Proc. Roy. Soc. A284, 566 (1965).
10. H. Margenau and N. R. Kestner, Theory of Inter-molecular Forces. International Series of Monographs in Natural Philosophy Vol. 18 (D. ter Haar, Ed.), Pergamon Press, Oxford 1969.
11. P. Hobza and R. Zahradník, Weak Intermolecular Interactions in Chemistry and Biology. Studies in Physical and Theoretical Chemistry Vol. 3, Elsevier, Amsterdam 1980.
12. F. Bertaut, J. Phys. Radium 13, 499 (1952).
13. B. R. A. Nijboer and F. W. DeWette, Physica 23, 309 (1957).
14. D.E. Williams, Acta Cryst. A27, 452 (1971).
15. D.E. Williams, Top. Curr. Phys. 26, 3 (1981).
16. D.E. Williams, Cryst. Rev. 2, 3 (1989).
17. D.E. Williams, Cryst. Rev. 2, 163 (1989).
18. D.E. Williams, Trans. Amer. Cryst. Asso. 6, 21 (1970).
19. L.-O. Pietilä and K. Rasmussen, J. Comput. Chem. 5, 252 (1984).
20. K. Rasmussen and L.-O. Pietilä, Lecture Notes in Chemistry, Vol. 37, Springer-Verlag, Berlin 1985, p. 131 ff.
21. -n Lattice Sums, International Tables for Crystallography, Vol. B (U. Shmueli, Ed.), Kluwer Academic Publishers, Dordrecht 1993, p. 374 ff.
22. W. Kolos, Theoret. Chim. Acta 51, 219 (1979).
23. L. Salem, Mol. Phys 3, 441 (1960).
24. K. S. Pitzer, Adv. Chem. Phys. 2, 59 (1959).
25. V. A. Zubkov, Theoret. Chim. Acta 66, 295 (1984).
26. M. Born and J. E. Mayer, Z. Physik 75, 1 (1932).
27. T. A. Koopmans, Physica 1, 104 (1933).
28. R. M. Metzger, J. Chem. Phys. 74, 3444 (1981).
29. G. Raabe, E. Zobel, R. Kock, and J. P. Souren, Z. Naturforsch. 52a, 665 (1997).
30. K. S. Pitzer, J. Amer. Chem. Soc. 78, 4565 (1956).
31. A. I. M. Rae, Mol. Phys. 16, 257 (1969).
32. K. Banerjee and L. Salem, Mol. Phys. 11, 405 (1966).
33. J. N. Murrell and G. Shaw, Mol. Phys. 12, 475 (1967).
34. J. N. Murrell and J. J. C. Teixeira-Dias, Mol. Phys. 19, 521 (1970).
35. Z. Havlas, P. Hobza, and R. Zahradník, Coll. Czech. Chem. Commun. 43, 1356 (1978).
36. W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, 2657 (1969).
37. P.-G. Jönsson, and Å. Kvick, Acta Cryst. B28, 1827 (1972).
38. Y. Iitaka, Acta Cryst. 13, 35 (1960).
39. Y. Iitaka, Acta Cryst. 14, 1 (1961).
40. K. Shimura, J. Agr. Chem. Soc. Japan (Nippon Nôgei-Kagaku Kaishi ) 24, 412 (1950-51).
41. S. Takagi, H. Chihara, and S. Seki, Bul. Chem. Soc. Japan 32, 84 (1959).
42. C. G. DeKruif, J. Voogd, and J. C. A. Offringa, J. Chem. Thermodyn. 11, 651 (1979).
43. Y. Iitaka, Proc. Japan Acad. 30, 109 (1954).
44. Z. Latajka and H. Ratajczak, J. Phys. Chem. 83, 2785 (1979).
45. J. L. Derissen and J. Voogd, J. Phys. Chem. 84, 2835 (1980).
46. A. D. Buckingham and B. D. Utting, Ann. Rev. Phys. Chem. 21, 287 (1970).
47. J. L. Derissen, P. H. Smit, and J. Voogd, J. Phys. Chem. 81, 1474 (1977).
48. B. P. van Eijck and J. Kroon, J. Phys. Chem. B 101, 1096 (1997).