Ab initio study of urea crystal

• Autorzy: Xue D. , Ratajczak H.
• Języki publikacji: EN

Abstrakty

EN

Dielectric properties - linear (refractive indices) and nonlinear optical responses - of urea crystal are quantitatively calculated using static ab initio quantum chemistry calculations at the self-consistent field (SCF) level of theory. The polarizabili-ties and first hyperpolarizabilities of the urea molecule are used to calculate macroscopic susceptibilities of the urea crystal. The calculated values of the urea crystal can agree well with experimental data and other reports. The effect of hydrogen bonds on the susceptibilities of the urea crystal may be neglected. The present work provides us a useful way to deal with quantum chemistry calculations of such molecular crystals as urea.

Słowa kluczowe

EN

quantum chemistry; molecular crystal; urea; optical dielectric properties

PL

chemia kwantowa; kryształ molekularny; mocznik; właściwości dielektryczne optyczne

• Wydawca: Centrum Upowszechniania Nauki PAN
• Czasopismo: Bulletin of the Polish Academy of Sciences. Chemistry
• Rocznik: 2003
• Tom: Vol. 51, No. 3-4
• Strony: 143--154
• Opis fizyczny: Bibliogr. 25 poz.

Twórcy

autor

Xue D.

• School of Chemical Engineering, Dalian University of Technology, 158 Zhongshan Road, Dalian 116012, P. R. China
• Department of Chemistry, University of Ottawa, Ottawa K1N 6N5, Canada

autor

Ratajczak H.

• Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 937, 50-950 Wrocław 2, Poland (Instytut Niskich Temperatur i Badań Strukturalnych PAN)
• Institute of Chemistry, Wrocław University, 50-383 Wrocław, Poland (Instytut Chemii, Uniwersytet Wrocławski)
• Centre Scientifique de l'Academie Polonaise des Sciences, 74 Rue Lauriston, 75116 Paris, France

Bibliografia

• [1] J. Zyss, G. Berthier, J. Chem. Phys., 77 (1982) 3635.
• [2] I. Ledoux, J. Zyss, Chem. Phys., 73 (1982) 203.
• [3] W. R. Donaldson, C. L. Tang, Appl. Phys. Lett., 44 (1984) 25.
• [4] A. J. Henderson, M. Ebrahimzadeh, M. H. Dunn, J. Opt. Soc. Am., B 7 (1990) 1402.
• [5] T. Theophanides, P. D. Harvey, Coord. Chem. Rev., 76 (1987) 237.
• [6] J. E. Worsham, H. A. Levy, S. W. Peterson, Acta Crystallogr., 10 (1957) 319.
• [7] D. Xue, S. Zhang, Chem. Phys. Lett., 301 (1999) 449.
• [8] D. Xue, K. Betzler, H. Hesse, H. Ratajczak, Bull. Pol. Ac.: Chem., 50 (2002) 289.
• [9] H. Ratajczak, J . Baran, S. Debrus, Bull. Pol. Ac.: Chem., 49 (2001) 261.
• [10] H. Ratajczak, S. Debrus, M. May, J . Barycki, J. Baran, Bull. Pol. Ac.: Chem., 48 (2000) 189.
• [11] J. Zyss, R. Masse, M. Bagieu-Beucher, J.P. Levy, Adv. Mater., 5 (1993) 120.
• [12] G. Puccetti, A. Perigaud, J. Badan, I. Ledoux, J. Zyss, J. Opt. Soc. Am., B 10 (1993) 733.
• [13] Z. Kotler, R. Hierle, D. Josse, J. Zyss, R. Masse, J. Opt. Soc. Am., B 9 (1992) 534.
• [14] J. Zyss, J. F. Nicoud, M. Coquillay, J. Chem. Phys., 81 (1984) 4160.
• [15] H. F. Schaefer, The Electronic Structure of Atoms and Molecules: A Survey of Rigorous Quantum Mechanical Results, Addison-Wesley, 1972.
• [16] D. M. Bishop, Adv. Quantum Chem., 25 (1994) 1.
• [17] D. M. Bishop, Adv. Chem. Phys., 104 (1998) 1.
• [18] D. M. Bishop, P. Norman, Handbook of Advanced Electronic and Photonic Materials, ed.: H. S. Nalwa, Academic, San Diego 2000, p. 1.
• [19] M. Dupuis, J. D. Watts, H. O. Villar, G. J. B. Hurst, Computer Phys. Commun., 52 (1989) 415.
• [20] M. Dupuis, A. Marquez, E. R. Davidson, HONDO 99, 1999, based on HONDO 95.3; M. Dupuis, A. Marquez, E. R. Davidson, Quantum Chemistry Program Exchange (QCPE), Indiana University, Bloomington, IN 47405.
• [21] J. Perez, M. Dupuis, J. Phys. Chem., 95 (1991) 6525.
• [22] D. Xue, S. Zhang, J. Phys. Chem. A, 101 (1997) 5547.
• [23] I. D. Brown, D. Altermatt, Acta Cryst., B41 (1985) 244.
• [24] M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995.
• [25] H. Reis, M. G. Papadopoulos, C. Hättig, J. G. Ángyán , R. W. Munn, J. Chem. Phys., 112 (2000) 6161.