Density-functional-based determination of vibrational polarizabilities in molecules within the double-harmonic approximation: Derivation and application

Journal of Chemical Theory and Computation

Volumn 1, Issue 4, 2005, Pages 590-596

  Pederson, Mark R ^a   Baruah, Tunna ^a,b   Allen, Philip B ^c   Schmidt, Christian ^c  

^a NAVAL RESEARCH LABORATORY   (United States)

^b Howard University   (United States)

^c STONY BROOK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33646764636     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct050061t     Document Type: Article

References (64)

1. For a recent survey on many aspects of polarizabilities in molecules and clusters, see: Computational aspects of electric polarizability calculations: Atoms, Molecules and Clusters. J. Comput. Methods Sci. Eng. 2004, 4 (3 and 4); Ed. by G. Maroulis.
2. Bishop, D. M. J. Chem. Phys. 1987, 86, 5613-5616.
3. Bishop, D. M. Rev. Mod. Phys. 1990, 62, 343-374.
4. Bishop, D. M.; Kirtman, B. J. Chem. Phys. 1991, 95, 2646-2658.
5. Bishop, D. M.; Kirtman, B. J. Chem. Phys. 1992, 97, 5255-5256.
6. Maroulis, G. J. Chem. Phys. 2000, 113, 1813-1820.
7. Maroulis, G. J. Chem. Phys. 2004, 121, 10519-10524.
8. Russell, A. J.; Spackman, M. A. Mol. Phys. 1996, 88, 1109-1136).
9. Ghosez, Ph.; Michenaud, P.-P.; Gonze, X. Phys. Rev. B 1998, 58, 6224-6240.
10. Biarge, J. F.; Herranz, J.; Morcillo, J. An. R. Soc. Esp. Fix. Quim. A 1961, 57, 81.
11. Person, W. B.; Newton, J. H. J. Chem. Phys. 1974, 61, 1040-1049.
12. Porezag, D.; Pederson, M. R. Phys. Rev. B 1996, 54, 7830-7836.
13. Gussoni, M.; Rui, M.; Zerbi, G. J. Mol. Struct. 1998, 447, 163-215.
14. Jug, K.; Chiodo, S.; Calaminici, P.; Avramopoulos, A.; Papadopoulos, M. G. J. Phys. Chem. A 2003, 107, 4172-4183.
15. j) which would also lead to eq 20 of this paper.
16. Flytzanis, C. In Quantum Electronics, a Treatise; Rabin, H., Tang, C. L. Eds.; Academic: New York, 1975; Vol. 1 Nonlinear Optics, Park A, Chapter 2, pp 9-207.
17. Bishop, D.; Cheung, L. M.; Buckingham, A. D. Mol. Phys. 1980, 41, 1225-1226.
18. Bishop, D. Mol. Phys. 1981, 42, 1219-1232.
19. Bishop, D. M.; Cheung, L. M. J. Phys. Chem. Ref. Data 1982, 11, 119-133.
20. Ebert, L. Z. Phys. Chem. 1924, 113, 1-4.
21. Marti, J.; Bishop, D. M. J. Chem. Phys. 1993, 99, 3860-3864.
22. Pederson, M. R.; Jackson, K. A. Phys. Rev. B 1990, 41, 7453-7461.
23. Jackson, K. A.; Pederson, M. R. Phys. Rev. B 1991, 42, 3276-3281.
24. Pederson, M. R. Phys. Stat. Solidi 2000, 217, 197-218.
25. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
26. Porezag, D.; Pederson, M. R. Phys. Rev. A 1999, 60, 2840-2847.
27. Patton, D. C.; Porezag, D. V.; Pederson, M. R. Phys. Rev. B 1997, 55, 7454-7459;
28. Patton, D. C.; Pederson, M. R. Int. J. Quantum Chem. 1998, 69, 619-627.
29. Baruah, T.; Pederson, M. R. To be published.
30. Baruah, T.; Pederson, M. R.; Lyn, M. L.; Castleman, A. W., Jr. Phys. Rev. A 2002, 66, 053201-053206.
31. Baruah, T.; Zope, R.; Richardson, S. L.; Pederson, M. R. Phys. Rev. B 2003, 68, 241404-241408 (R).
32. Pederson, M. R.; Quong, A. A. Phys. Rev. B 1992, 46, 13584-13591.
33. Eklund, P. C.; Rao, A. M.; Wang, Y.; Zhou, P.; Wang, K. A.; Holden, J. M.; Dresselhaus, M. S.; Dresselhaus, G. Thin Solid Films 1995, 257, 211-232.
34. Bonin, K. D.; Kresin, V. V. Electric-Dipole Polarizabilities in Atoms, Molecules and Clusters; World Scientific: Singapore, 1997.
35. Antoine, P.; Dugourd, Ph.; Rayane, D.; Benichou, E.; Broyer, M.; Chandezon, F.; Guet, C. J. Chem. Phys. 1999, 110, 9771-9772.
36. Ballard, A.; Bonin, K.; Louderback, J. J. Chem. Phys. 2000, 113, 5732-5735.
37. Fowler, P. W.; Lazzeretti, P.; Zanasi, R. Chem. Phys. Lett. 1990, 165, 79-86.
38. McWeeny, R.; Diercksen, G. H. F. J. Chem. Phys. 1966, 44, 3554-3560.
39. Perpete, E. A.; Champagne, B.; Kirtman, B. Phys. Rev. B 2000, 61, 13137-13143.
40. Whitehouse, D. B.; Buckingham, A. D. Chem. Phys. Lett 1993, 207, 332-337.
41. Munn, R. W.; Petelenz, P. Chem. Phys. Lett. 2004, 392, 7-10.
42. Horoyski, P. J.; Thewalt, M. L. W. Phys. Rev. B 1993, 48, 11466-11449.
43. Huant, S.; Robet, J. B.; Chouteau, G.; Bernier, P.; Fabre, C.; Rassat, A. Phys. Rev. Lett. 1992, 69, 2666-2669.
44. Schmidt, P. P.; Dunlap, B. I.; White, C. T. J. Phys. Chem. 1991, 95, 10537-10541.
45. Dunlap, B. I.; Ballester, J. L.; Schmidt, P. P. J. Phys. Chem. 1992, 96, 9781-9787.
46. Pederson, M. R.; Jackson, K. A.; Boyer, L. L. Phys. Rev. B 1992, 45, 6919-6922.
47. Andrade, O. P.; Aragao, A.; Amaral, O. A. V.; Fonseca, T. L.; Castro, M. A. Chem. Phys. Lett. 2004, 392, 270-275.
48. Pluta, T. Mol. Phys. 2001, 99, 1535-1547.
49. Guella, T.; Miller, T. M.; Stockdale, J. A. D.; Bederson, B.; Vuskovic, L. J. Chem. Phys. 1991, 94, 6857-6861.
50. Blundell, S. A.; Guet, C.; Zope, R. Phys. Rev. Lett. 2000, 84, 4826-4829.
51. Kronik, L.; Vasiliev, I.; Chelikowsky, J. R. Phys. Rev. B 2000, 62, 9992-9995.
52. Moullet, I.; Martins, J. L.; Reuse, F.; Buttet, J. Phys. Rev. Lett. 1990, 65, 476-479.
53. Phys. Rev. B 1990, 42, 11598-11609.
54. Guan, J.; Casida, M. E.; Koester, A. M.; Salahub, D. R. Phys. Rev. B 1995, 52, 2184-2200.
55. Rubio, A.; Alonso, J. A.; Blase, X.; Balbas, L. C.; Louie, S. G. Phys. Rev. Lett. 1996, 77, 247-250.
56. Pacheco, J. M.; Martins, J. L. J. Chem. Phys. 1997, 106, 6039-6044.
57. Vasiliev, I.; Ogut, S.; Chelikowsky, J. R. Phys. Rev. Lett. 1999, 82, 1919-1922.
58. Caliminici, P.; Jug, K.; Koester, A. M. J. Chem. Phys. 1999, 111, 4613-4620.
59. Knight, W. D.; Clemenger, K.; de Heer, W. A.; Saunders, W. A. Phys. Rev. B 1985, 31, 2539-2540.
60. Molof, R. W.; Schwartz, H. L.; Miller, T. M.; Bederson, B. Phys. Rev. A 1974, 10, 1131-1140.
61. Antione, R.; Rayane, D.; Allouche, A. R.; Aubert-Frecon, M.; Benichou, E.; Dalby, F. W.; Dugourd, Ph.; Broyer, M. J. Chem. Phys. 1999, 110, 5568-5577.
62. Tarnovsky, V.; Bunimovicz, M.; Vuskovic, L.; Stumpf, B.; Bederson, B. J. Chem. Phys. 1993, 98, 3894-3904.
63. CRC Handbook of Chemistry and Physics, LLC 85th ed.; CRC Press: 2004-2005.
64. Eckart, U.; Sadlej, A. J. Mol. Phys. 2001, 99, 735-743.