Toward understanding mobile proton behavior from first principles calculation: The short hydrogen bond in crystalline urea-phosphoric acid

Journal of the American Chemical Society

Volumn 127, Issue 11, 2005, Pages 4042-4048

  Morrison, Carole A ^a   Siddick, Muhammad M ^a   Camp, Philip J ^a   Wilson, Chick C ^b  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

^b UNIVERSITY OF GLASGOW   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLINE MATERIALS; NEUTRON DIFFRACTION; PHOSPHORIC ACID; PROTONS; THERMAL EFFECTS; UREA;

MOBILE PROTON BEHAVIOR; MOLECULAR COMPLEX; PLANE-WAVE DENSITY FUNCTIONAL THEORY;

HYDROGEN BONDS;

PHOSPHORIC ACID; PROTON; UREA;

ARTICLE; CALCULATION; CRYSTAL STRUCTURE; CRYSTALLIZATION; DENSITY FUNCTIONAL THEORY; HYDROGEN BOND; MOLECULAR DYNAMICS; NEUTRON DIFFRACTION; PROTON TRANSPORT; TEMPERATURE; TEMPERATURE DEPENDENCE; THEORETICAL MODEL; VIBRATION;

EID: 15744392959     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja043327z     Document Type: Article

References (17)

1. (a) Steiner, T. Angew. Chem., Int. Ed. 2002, 41, 48.
2. (b) Zundel, G. Adv. Chem. Phys. 2000, III, 1.
3. (c) Golubev, N. S.; Denisov, G. S.; Gindin, V. A.; Ligay, S. S.; Limbach, H.-H.; Smirnov, S. N. J. Mol. Struct. 1994, 322, 83.
4. (d) Pan, F.; Wong, M. S.; Gramlich, V.; Bosshard, C.; Guenter, P. Chem. Commun. 1996, 13, 1557.
5. Wilson, C. C. Single-Crystal Neutron Diffraction from Molecular Materials; World Scientific: Singapore, 2000.
6. (a) Wilson, C. C.; Shankland, K.; Shankland, N. Z. Kristallogr. 2001, 216, 303.
7. (b) Wilson, C. C. Acta Crystallogr. 2001, B57, 435.
8. (c) Wilson, C. C.; Morrison C. A. Chem. Phys. Lett. 2002, 362, 85.
9. Kresse, G.; Furthmueller, J. Comput. Mater. Sci. 1996, 6, 15.
10. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 5571.
11. Allen, M. P.; Tildesley D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, 1987.
12. Pantano S.; Alber F.; Carloni, P. J. Mol. Struct. (THEOCHEM) 2000, 530, 177.
13. Chaikin, P. M.; Lubensky, T. C. Principles of Condensed Matter Physics; Cambridge University Press: Cambridge, 1997.
14. Iiczyszyn, M. M.; Ratajczak, H.; Barnes, A. J. J. Raman Spectrosc. 1992, 23, 1.
15. Fillaux, F.; Leygue, N.; Tomkinson, J.; Cousson, A.; Paulus, W. Chem. Phys. 1999, 244, 387.
16. Kawaguchi K.; Hirota, E. J. Chem. Phys. 1987, 87, 6838.
17. Panek, J.; Stare J.; Hadži, D. J. Phys. Chem. A 2004, 108, 7417.