Ab initio study of the nonlinear optical properties of urea: Electron correlation and dispersion effects

International Journal of Quantum Chemistry - Tập 56 Số S29 - Trang 497-507 - 1995
C. Adant1,2, Michel Dupuis1, Jean‐Luc Brédas2
1IBM Corporation, Neighborhood Road, Department MLMA/MS428, Kingston, New York 12401
2Service de Chimie des Mate'riaux Nouveaux, Centre de Recherche en Electronique et Photonique Moliculaires, Universite' de Mom-Hainaut, Place du Parc 20, B-7000 Mons, Belgium

Tóm tắt

Từ khóa


Tài liệu tham khảo

and Nonlinear Optical Properties of Organic Molecules and Crystals, Academic Press, New York, 1987, Vols. 1 and 2.

and Introduction to Nonlinear Optical Effects in Molecules and Polymers, Wiley, New York, 1991.

and Materials for Nonlinear Optics, American Chemical Society, Washington, 1991.

Brédas, 1994, Chem. Rev., 94, 243, 10.1021/cr00025a008

Pierce, 1989, J. Chem. Phys., 91, 791, 10.1063/1.457132

Matsuzawa, 1992, J. Phys. Chem., 96, 6232, 10.1021/j100194a027

Matsuzawa, 1992, Int. J. Quantum Chem., 44, 497, 10.1002/qua.560440409

Marder, 1993, Science, 261, 186, 10.1126/science.261.5118.186

Meyers, 1993, J. Am. Chem. Soc., 116, 10703, 10.1021/ja00102a040

Hurst, 1988, J. Chem. Phys., 89, 385, 10.1063/1.455480

Perrin, 1989, J. Chem. Phys., 91, 4728, 10.1063/1.456761

Daniel, 1990, Chem. Phys. Lett., 17, 209, 10.1016/0009-2614(90)85228-5

Sekino, 1986, J. Chem. Phys., 84, 2726, 10.1063/1.450348

Sekino, 1991, J. Chem. Phys., 94, 3665, 10.1063/1.460705

Spackman, 1989, J. Phys. Chem., 93, 7594, 10.1021/j100359a015

1991, J. Chem. Phys., 94, 1288, 10.1063/1.460038

Kama, 1993, J. Chem. Phys., 99, 9984, 10.1063/1.465398

Sim, 1993, J. Phys. Chem., 97, 1158, 10.1021/j100108a010

Rice, 1990, J. Chem. Phys., 93, 8828, 10.1063/1.459221

Jaszunski, 1992, Chem. Phys. Lett., 191, 293, 10.1016/0009-2614(92)85303-R

Bishop, 1993, J. Chem. Phys., 98, 8024, 10.1063/1.464556

Das, 1993, Chem. Phys. Lett., 212, 671, 10.1016/0009-2614(93)85503-G

and in ref. [1], p. 385.

Ledoux, 1982, Chem. Phys., 73, 203, 10.1016/0301-0104(82)85161-6

Dirk, 1986, J. Am. Chem. Soc., 108, 5387, 10.1021/ja00278a002

Zyss, 1982, J. Chem. Phys., 77, 3635, 10.1063/1.444266

Perez, 1991, J. Phys. Chem., 95, 6525, 10.1021/j100170a028

Cohen, 1965, J. Chem. Phys., 43, s34, 10.1063/1.1701512

Bartlett, 1979, Phys. Rev. A, 20, 1313, 10.1103/PhysRevA.20.1313

Kurtz, 1990, J. Comput. Chem., 11, 82, 10.1002/jcc.540110110

and Numerical Recipes, Cambridge University Press, Cambridge, United Kingdom, 1989.

Dalgarno, 1962, Adv. Phys., 11, 281, 10.1080/00018736200101302

Stevens, 1963, J. Chem. Phys., 38, 550, 10.1063/1.1733693

Gerratt, 1968, J. Chem. Phys., 49, 1719, 10.1063/1.1670299

Møller, 1934, Phys. Rev., 46, 618, 10.1103/PhysRev.46.618

Paldus, 1975, Adv. Quant. Chem., 9, 105, 10.1016/S0065-3276(08)60040-4

Kapuy, 1983, Int. J. Quant. Chem., 23, 1981, 10.1002/qua.560230321

Pople, 1983, Int. Quantum Chem., Quant. Chem. Symp., 17, 307

Quantum Theory of Polymers as Solids, Plenum, New York, 1988.

Sekino, 1986, J. Chem. Phys., 85, 976, 10.1063/1.451255

Kama, 1991, J. Comp. Chem., 12, 487, 10.1002/jcc.540120409

Karna, 1992, Phys. Rev. A, 45, 2763, 10.1103/PhysRevA.45.2763

Karna, 1990, J. Chem. Phys., 92, 7418, 10.1063/1.458227

Karna, 1991, J. Chem. Phys., 95, 5873, 10.1063/1.461608

Karna, 1991, J. Chem. Phys., 94, 1171, 10.1063/1.460024

Feytnman, 1939, Phys. Rev., 56, 340, 10.1103/PhysRev.56.340

Die Entfuhrung in die Quantenchemie, Franz Deuticke, Leipzig, 1937.

and HONDO 8.5 from CHEM-Station, IBM Corporation, Neighborhood Road, Kingston, 1994, New York, 12401.

Chopra, 1989, J. Phys. Chem., 93, 7210, 10.1021/j100357a020

Dunning, 1971, J. Chem. Phys., 55, 716, 10.1063/1.1676139

Worsham, 1957, Acta Crystallogr., 10, 319, 10.1107/S0365110X57000924

and Modern Theoretical Chem istry, Plenum, New York, 1976, Vol. 2.

and J. Chem. Soc., Chem. Commun., 83 (1993).