A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules

Journal of Chemical Physics

Volumn 107, Issue 5, 1997, Pages 1501-1512

  Luis, Josep M ^a   Duran, Miquel ^a   Andrés, José L ^a  

^a UNIVERSITY OF GIRONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ALGEBRA; APPROXIMATION THEORY; CALCULATIONS; ELECTRIC FIELD EFFECTS; ELECTRIC PROPERTIES; ELECTRON ENERGY LEVELS; HARMONIC ANALYSIS; MAGNETIC RELAXATION; ORGANIC POLYMERS; PERTURBATION TECHNIQUES;

FIELD FREE EQUILIBRIUM GEOMETRY; NUCLEAR RELAXATION; POLYATOMIC MOLECULES; POWER SERIES EXPANSION; VIBRATIONAL MOTION;

MOLECULAR VIBRATIONS;

EID: 0031212240     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474503     Document Type: Article

References (71)

1. Organic Materials for Nonlinear Optics, edited by D. S. Chemla and J. Zyss (Academic, New York, 1987), Vols. 1 and 2.
2. P. Prasad and D. J. Williams, Introduction to Nonlinear Optical Effects in Molecules and Polymers (Wiley, New York, 1991).
3. Molecular nonlinear optics; special issue of Int. J. Quantum Chem. 43 (1992).
4. Optical Nonlinearities in Chemistry; monographic issue of Chem. Rev. (Jan.) 94 (1994).
5. J. M. André and J. Delhalle, Chem. Rev. 91, 843 (1991).
6. D. M. Bishop, Adv. Quantum Chem. 25, 1 (1994).
7. J. L. Brédas, Science 263, 487 (1994).
8. S. R. Marder, L. T. Cheng, B. G. Tiemann, A. C. Friedli, M. Blanchard-Desce, J. W. Perry, and J. Skindøj, Science 263, 511 (1994).
9. S. R. Marder, C. B. Gorman, F. Meyers, J. W. Perry, G. Bourhill, J. L. Brédas, and B. M. Pierce, Science 265, 632 (1994).
10. J. L. Brédas and F. Meyers, Nature (London) 375, 362 (1995).
11. G. J. Ashwell, G. Jeffries, D. G. Hamilton, D. E. Lynch, M. P. S. Roberts, G. S. Bahra, and C. R. Brown, Nature (London) 375, 385 (1995).
12. M. Ahlheim, M. Barzoukas, P. V. Bedworth, M. Blanchard-Desce, A. Fort, Z-Y. Hu, S. R. Marder, J. W. Perry, C. Runser, M. Staehelin, and B. Zysset, Science 271, 335 (1996).
13. L. Adamowicz and R. J. Bartlett, J. Chem. Phys. 84, 4988 (1986); 86, 7250 (1987).
14. L. Adamowicz and R. J. Bartlett, J. Chem. Phys. 84, 4988 (1986); 86, 7250 (1987).
15. M. Duran, J. L. Andrés, A. Lledós, and J. Bertrán, J. Chem. Phys. 90, 328 (1989).
16. J. L. Andrés, A. Lledós, M. Duran, and J. Bertrán, Chem. Phys. Lett. 153, 82 (1989).
17. J. L. Andrés, M. Duran, A. Lledós, and J. Bertrán, Chem. Phys. 151, 37 (1991).
18. J. L. Andrés, J. Martí, M. Duran, A. Lledós, and J. Bertrán. J. Chem. Phys. 95, 3521 (1991).
19. G. Alagona, R. Camini, C. Ghio, and J. Tomasi, Theoret. Chim. Acta 85, 167 (1993).
20. J. Martí, J. L. Andrés, J. Bertrán, and M. Duran, Mol. Phys. 80, 625 (1993).
21. J. L. Andrés, J. Bertrán, M. Duran, and J. Martí, J. Phys. Chem. 98, 2803 (1994).
22. J. L. Andrés, J. Bertrán, M. Duran, and J. Martí, Int. J. Quantum Chem. 52, 9 (1994).
23. (a) M. J. Cohen, A. Willets, R. D. Amos, and N. C. Handy, J. Chem. Phys. 100, 4467 (1994);
24. (b) M. G. Papadopolous, A. Willets, N. C. Handy, and A. E. Underhill, Mol. Phys. 88, 1063 (1996).
25. J. M. Luis, J. Martí, M. Duran, and J. L. Andrés, J. Chem. Phys. 102, 7573 (1995).
26. B. Champagne, H. Vanderheoven, E. A. Perpète, and J. M. André, Chem. Phys. Lett. 248, 301 (1996).
27. D. M. Bishop, M. Hasan, and B. Kirtman, J. Chem. Phys. 103, 4157 (1995).
28. J. M. Luis, J. Martí, M. Duran, and J. L. Andrés, Chem. Phys. 217, 29 (1997).
29. P. N. Butcher and D. Cotter, The Elements of Nonlinear Optics (Cambridge University Press, Cambridge, 1993).
30. D. P. Shelton and J. J. Palubinskas, J. Chem. Phys. 104, 2482 (1996).
31. C. Castiglioni, M. Gussoni, M. Del Zoppo, and G. Zerbi, Solid State Commun. 82, 13 (1993).
32. C. Castiglioni, M. del Zoppo, and G. Zerbi, Phys. Rev. B 53, 13319 (1996).
33. B. J. Orr and J. F. Ward, Mol. Phys. 20, 513 (1971).
34. D. M. Bishop and B. Kirtman, J. Chem. Phys. 95, 2646 (1991); 97, 5255 (1992).
35. D. M. Bishop and B. Kirtman, J. Chem. Phys. 95, 2646 (1991); 97, 5255 (1992).
36. D. M. Bishop, B. Kirtman, H. A. Kurzt, and J. E. Rice, J. Chem. Phys. 98, 8024 (1993).
37. D. M. Bishop and J. Pipin, J. Chem. Phys. 103, 4980 (1995).
38. B. Champagne, E. A. Perpète, and J. M. André, J. Chem. Phys. 101, 10796 (1994).
39. D. Jacquemin, B. Champagne, and J. M. André, Chem. Phys. 197, 107 (1995).
40. F. Meyers, S. R. Marder, B. M. Pierce, and J. L. Brédas, J. Am. Chem. Soc. 116, 10703 (1994).
41. N. Matsuzawa and D. A. Dixon, J. Phys. Chem. 98, 11669 (1994).
42. D. L. Albert, J. O. Morley, and D. Pugh, J. Chem. Phys. 102, 237 (1995).
43. T. Hara, Y. Nomura, S. Narita, and T. Shibuya, Chem. Phys. Lett. 240, 610 (1995).
44. J. O. Morley, J. Phys. Chem. 99, 1923 (1995).
45. B. Kirtman, J. L. Toto, K. A. Robins, and M. Hasan, J. Chem. Phys. 102, 5350 (1995).
46. T. T. Toto, J. L. Toto, C. P. de Melo, M. Hasan and B. Kirtman, Chem. Phys. Lett. 244, 59 (1995).
47. C. W. Kern and R. L. Matcha, J. Chem. Phys. 49, 2081 (1968).
48. W. C. Ermler and C. W. Kern, J. Chem. Phys. 55, 4851 (1971).
49. B. J. Krohn, W. C. Ermler, and C. W. Kern, J. Chem. Phys. 60, 22 (1974).
50. H. J. Werner and W. Meyer, Mol. Phys. 31, 855 (1976).
51. A. J. Russell and M. A. Spackman, Mol. Phys. 84, 1239 (1995); 88, 1109 (1996).
52. A. J. Russell and M. A. Spackman, Mol. Phys. 84, 1239 (1995); 88, 1109 (1996).
53. P. K. K. Pandey and D. P. Santry, J. Chem. Phys. 73 2899 (1980).
54. D. Rinaldi, M. F. Ruiz-López, M. T. C. Martins Costa, and J. L. Rivail, Chem. Phys. Lett. 128, 177 (1986).
55. C. E. Dykstra and D. J. Malik, J. Chem. Phys. 87, 2806 (1987).
56. D. J. Malik, J. Chem. Phys. 88, 2624 (1988).
57. J. Marti and D. M. Bishop, J. Chem. Phys. 99, 3860 (1993).
58. Y. Yamaguchi, Y. Osamara, J. D. Gooddard, and H. F. Schaefer III, A New Dimension to Quantum Chemistry: Analitic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (Oxford University Press, London, 1994).
59. R. D. Amos. Ab initio Methods in Quantum Chemistry, edited by K. P. Lawley (Wiley, London, 1987).
60. D. K. Lambert, J. Chem. Phys. 94, 6237 (1991).
61. C. Castiglioni, M. del Zoppo, P. Zuliani, and G. Zesbi, Synth. Met. 99 (1995).
62. M. del Zoppo, C. Castiglioni, and G. Zerbi, Nonlinear Opt. 9, 73, (1995).
63. P. Zuliani, M. del Zoppo, C. Castiglioni, G. Zerbi, S. R. Mardes, and V. W. Perry, J. Chem. Phys. 103, 9935 (1995).
64. (a) J. S. Huzinaga, J. Chem. Phys. 42 1293 (1965);
65. (b) T. H. Dunning, ibid. 53, 2823 (1970).
66. GAUSSIAN 94, 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, 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. González, and J. A. Pople (Gaussian, Inc., Pittsburgh, 1995).
67. Program AEEP, J. M. Luis, J. L. Andres, M. Duran, UdG, 1996.
68. W. F. Murphy, J. Chem. Phys. 67, 5877, (1977).
69. J. E. Rice, J. Chem. Phys. 96, 7580, (1992).
70. H. Sekino and R. J. Bartlett, J. Chem. Phys. 98, 3022, (1993).
71. Handbook of Chemistry and Physics, 76th ed., edited by D. R. Lide (CRC, New York, 1995-1996).