Urea: An ab initio and force field study of the gas and solid phases

Journal of Computational Chemistry

Volumn 26, Issue 2, 2005, Pages 169-174

  Sun, H ^a   Kung, P W C ^b  

^a SHANGHAI JIAO TONG UNIVERSITY   (China)

^b ACCELRYS INC   (United States)

Author keywords

Ab initio; Force field study; Gas and solid phases; Urea

Indexed keywords

ELECTRON STRUCTURAL ANALYSIS; FORCE FIELD STUDY; MICROWAVE SPECTRUM;

CRYSTALLINE MATERIALS; GASES; MOLECULAR DYNAMICS; POLARIZATION; RESINS; TOPOLOGY; X RAY CRYSTALLOGRAPHY;

UREA;

UREA;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; THERMODYNAMICS;

ALGORITHMS; COMPUTER SIMULATION; MODELS, MOLECULAR; THERMODYNAMICS; UREA;

EID: 12344278017     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20153     Document Type: Article

References (44)

1. See. e.g., Morrison, R. H. T.; Boyd, R. N. Organic Chemistry; Prentice-Hall International, Inc.: Englewood Cliffs, NJ, 1973, p. 687, 3rd ed.
2. For the early history of research on urea, see, Werner, E. A. Chemistry of Urea; Longmans, Green and Co.: London, 1923.
3. Vaughan. P.; Donohue, J. Acta Crystallogr 1952, 5, 530, and ret's therein.
4. Vaughan, P.; Donohue, J. Acta Crystallogr 1952. 5, 530 (Thermal parameters corrected in: Caron, A.; Donohue, J. Acta Crystallogr 1964, 17, 544; 1969, B25, 404).
5. Vaughan, P.; Donohue, J. Acta Crystallogr 1952. 5, 530 (Thermal parameters corrected in: Caron, A.; Donohue, J. Acta Crystallogr 1964, 17, 544; 1969, B25, 404).
6. Vaughan, P.; Donohue, J. Acta Crystallogr 1952. 5, 530 (Thermal parameters corrected in: Caron, A.; Donohue, J. Acta Crystallogr 1964, 17, 544; 1969, B25, 404).
7. Worsham, J. E., Jr.; Levy, H. A.; Peterson, S. W. Acta Crystallogr 1957, 10, 319.
8. Swaminathan, S.: Craven, B. M.; McMullan, R. K. Acta Crystallogr 1984. B40, 300.
9. King, S. T. Spectrochim Acta 1972, 28A, 165, and refs therein.
10. King, S. T. Spectrochim Acta 1972, 28A, 165.
11. Brown, R. D.; Godfrey, P. D.: Storey, J. J Mol Spectrosc 1975, 58, 445.
12. Elbert, S. T.; Davidson, E. R. Int J Quantum Chem 1974, 8, 857.
13. (a) Annamalai, A.: Singh, S. J Chem Phys 1982, 77, 860:
14. (b) Meier, R. J.; Coussens, B. J Mol Struct (Theochem) 1992, 253, 25;
15. (c) Feigel, M.; Strassner, T. J Mol Struct (Theochem) 1993, 283, 33.
16. (a) Scheringer, C.; Mullen. D.; Hellner. E.; Hase, H. L.; Schulte. K. W.; Schweig, A. Acta Crystallogr 1978, B34, 2241;
17. (b) Swaminathan, S.; Craven. B. M.; Spackman, M. A.; Stewart, R. F. Acta Crystallogr 1984. B40, 398;
18. (c) Dovesi, R.; Causa. M.: Orlando, R.; Roetti, C.; Saunders. V. R. J Chem Phys 1990, 92, 7402;
19. (d) Meier, R. J.; Coussens, B. J Mol Struct (Theochem) 1992, 253, 25;
20. (e) Ramondo, F.; Bencivenni, L.; Rossi, V.; Caminiti, R. J Mol Struct (Theochem) 1992, 277, 185;
21. (f) Kontoyianni, M.; Bowen, J. P. J Comp Chem 1992, 13, 657;
22. (g) Godfrey, P. D.; Brown, R. D.: Hunter, A. N. J Mol Struct 1997, 413-414, 405:
23. (h) Rosseau, B.; Van Alsenoy, C.; Keuleers, R.; Desseyn, H. O. J Phys Chem A 1998, 102, 6540.
24. Dovesi, R.; Causa, M.; Orlando, R.; Roetti, C.; Saunders, V. R. J Chem Phys 1990, 92, 7402.
25. Gatti, C.; Saunders, V. R.; Roetti, C. J Chem Phys 1994, 101, 10686.
26. Rosseau, B.; Van Alsenoy, C.: Keuleers, R.; Desseyn, H. O. J Phys Chem A 1998, 102, 6540.
27. (a) Arenas, J. F.; Marquez, F.; Cardenete, A. Spectrochim Acta 1984, 40A, 1033;
28. (b) Derreumaux, P.; Vergoten, G.; Lagant, P. J Comp Chem 1990, 11, 560;
29. (c) Meier, R. J.; Maple, J. R.; Hwang, M.-J.; Hagler, A. T. J Phys Chem 1995, 99, 5445.
30. Delley, B. J Chem Phys 1990, 92, 508-517.
31. Vosko, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200.
32. Wang, Y.; Perdew, J. P. Phys Rev B 1991, 43, 8911.
33. (a) Becke, A. D. Phys Rev A 1988, 38, 3098;
34. (b) Wang, Y.; Perdew, J. P. Phys Rev B 1991, 43, 8911.
35. (a) Haeser, M.; Ahlrichs, R. J. J Comput Chem 1989, 10, 104;
36. (b) Ahlrichs, R.; Baer, M.: Haeser, M.; Horn, H.; Koelmel, C. Chem Phys Lett 1989, 162, 165.
37. Waldman, M.; Hagler, A. T. J Comput Chem 1993, 14, 1077.
38. (a) Sun, H.; Rigby, D. Spectrochimica Acta 1997, 53A, 1301;
39. (b) Sun, H.; Ren, P.; Fried, J. R. Comput Theoret Polym Sci 1998, 8, 229;
40. (c) Sun, H. J Phys Chem 1998, 102, 7338.
41. Sun, H. Macromolecules 1995, 28, 701.
42. For an early discussion of resonance structures in crystalline urea, see p. 534 of Vaughan, P.; Donohue, J. Acta Crystallogr 1952, 5, 530.
43. Boys, S. F. Rev Mod Phys 1960, 32, 296.
44. Roby, K. R. Mol Phy 1974, 27, 81.