The correlation, relativistic, and vibrational contributions to the dipole moments, polarizabilities, and first and second hyperpolarizabilities of ZnS, CdS, and HgS

Journal of Chemical Physics

Volumn 111, Issue 17, 1999, Pages 7904-7915

  Raptis, S G ^a,b   Papadopoulos, M G ^b   Sadlej, A J ^c,d  

^a NATIONAL TECHNICAL UNIVERSITY OF ATHENS   (Greece)

^b INSTITUTE OF BIOLOGY   (Greece)

^c NICOLAUS COPERNICUS UNIVERSITY   (Poland)

^d LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000856632     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480125     Document Type: Article

References (52)

1. A. D. Buckingham and B. J. Orr, Quant. Rev. 21, 195 (1967).
2. (a) I. Bennion, Materials for Non-linear and Electro-optics, edited by M. H. Lyons (Institute of Physics, Conference Series 103, Bristol, 1989);
3. (b) B. J. Coe, J.-D. Foulon, T. A. Hamor, C. J. Jones, J. A. McCleverty, D. Bloor, C. H. Cross, and T. L. Axon, J. Chem. Soc., Dalton Trans. 23, 3427 (1994);
4. (c) M. G. Papadopoulos, J. Waite, C. S. Winter, and S. N. Oliver, Inorg. Chem. 32, 277 (1993);
5. (d) J. Waite and M. G. Papadopoulos, J. Phys. Chem. 95, 5426 (1991).
6. (a) D. M. Bishop, Adv. Chem. Phys. 104, 1 (1998);
7. (b) V. E. Ingamells, M. G. Papadopoulos, N. C. Handy, and A. Willetts, J. Chem. Phys. 109, 1845 (1998).
8. (a) G. Maroulis, J. Chem. Phys. 94, 1182 (1990);
9. (b) M. G. Papadopoulos, J. Waite, and A. D. Buckingham, J. Chem. Phys. 102, 371 (1995).
10. V. Kellö and A. J. Sadlej, J. Chem. Phys. 98, 1345 (1993).
11. V. Kellö, A. J. Sadlej, and K. Faegri, Jr., J. Chem. Phys. 108, 2056 (1998).
12. V. Kellö and A. J. Sadlej, J. Chem. Phys. 93, 8122 (1990).
13. (a) R. J. Bartlett and G. D. Purvis III, Phys. Rev. A 20, 1313 (1979);
14. (b) G. D. Purvis III and R. J. Bartlett, ibid. 23, 1594 (1981).
15. (a) C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934);
16. (b) M. Urban, I. Černušák, V. Kellö, and I. Noga, in Methods in Computational Chemistry (Plenum, New York, 1987), Vol. 1, p. 117, and references therein.
17. (a) T. J. Lee and G. E. Scuseria, in Quantum Mechanical Electronic Structure Calculations With Chemical Accuracy, edited by S. R. Langhoff (Kluver, Dordrecht, 1995), p. 47;
18. (b) V. Kellö, A. J. Sadlej, and K. Faegri, Jr., J. Chem. Phys. 108, 2056 (1998).
19. V. Kellö and A. J. Sadlej, Theor. Chim. Acta 91, 353 (1995).
20. M. G. Papadopoulos, S. G. Raptis, and I. N. Demetropoulos, Mol. Phys. 92, 547 (1997).
21. P. Pyykkö, Adv. Quantum Chem. 11, 353 (1978).
22. K. S. Pitzer, Acc. Chem. Res. 12, 271 (1979).
23. K. Balasubramanian and K. S. Pitzer, Adv. Chem. Phys. 67, 287 (1987).
24. V. Kellö, A. J. Sadlej, and B. A. Hess, J. Chem. Phys. 105, 1995 (1996).
25. M. Urban and A. J. Sadlej, Mol. Phys. 92, 587 (1997).
26. M. Douglas and N. M. Kroll, Ann. Phys. 82, 89 (1974).
27. J. Almlöf, K. Faegri, Jr., and H. H. Grelland, Chem. Phys. Lett. 114, 53 (1985).
28. J. Almlöf and O. Gropen, in Reviews in Comp. Chem., edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1996), Vol. 8, p. 203.
29. (a) B. A. Hess, Phys. Rev. A 33, 3742 (1986);
30. (b) G. Jansen and B. A. Hess, ibid. 39, 6016 (1989).
31. M. Barysz, A. J. Sadlej, and J. G. Snijders, Int. J. Quantum Chem. 65, 225 (1997).
32. M. J. Cohen, A. Willetts, R. D. Amos, and N. C. Handy, J. Chem. Phys. 100, 4467 (1994).
33. B. Kirtman and D. M. Bishop, Chem. Phys. Lett. 175, 601 (1990).
34. D. M. Bishop and B. Kirtman, J. Chem. Phys. 95, 2646 (1991).
35. D. M. Bishop and B. Kirtman, J. Chem. Phys. 97, 5255 (1992).
36. V. E. Ingamells, M. G. Papadopoulos, and A. J. Sadlej (unpublished).
37. D. M. Bishop, J. M. Luis, and B. Kirtman, J. Chem. Phys. 108, 10013 (1998).
38. A. J. Sadlej, Theor. Chim. Acta 79, 123 (1991).
39. V. Kellö and A. J. Sadlej, Theor. Chim. Acta 94, 93 (1996).
40. A. J. Sadlej, Collect. Czech. Chem. Commun. 53, 1995 (1988).
41. 2=0.029 812.
42. K. Andersson, M. R. A. Blomberg, M. Fülscher, V. Kellö, R. Lindh, P.-Å, Malmqvist, J. Noga, J. Olsen, B. O. Ross, A. J. Sadlej, P. E. M. Siegbahn, M. Urban, and P.-O. Widmark, MOLCAS system of Quantum Chemistry Programs, Release 3. Theoretical Chemistry, University of Lund, Lund Sweden and IBM Sweden, 1994.
43. T. J. Lee, A. P. Rendell, and J. E. Rice, TITAN, a set of electronic structure programs included in the MOLCAS.
44. A. P. Rendell and P. R. Taylor, J. Phys. Chem. 94, 5463 (1990); B. A. Hess (unpublished).
45. A. P. Rendell and P. R. Taylor, J. Phys. Chem. 94, 5463 (1990); B. A. Hess (unpublished).
46. R. D. Amos, I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, G. L. Laming, A. M. Lee, P. E. Maslen, C. W. Murray, P. Palmieri, J. E. Rice, E. D. Simandiras, A. J. Stone, M. D. Su, and D. J. Tozer, CADPAC 6.0, The Cambridge Analytic Derivatives Package, United Kingdom, 1995.
47. A. Willetts, J. F. Gaw, W. H. Green, and N. C. Handy, SPECTRO Theoretical Spectroscopy Package (Cambridge, United Kingdom, 1990).
48. D. Stromberg, A. Stromberg, and U. Wahlgren, Water Air Soil Pollut. 56, 681 (1991).
49. P. Pyykkö, Chem. Rev. 88, 563 (1988).
50. G. H. J. Diercksen and A. J. Sadlej, Mol. Phys. 47, 323 (1982).
51. A. J. Sadlej, M. Urban, and O. Gropen, Phys. Rev. A 44, 5547 (1991).
52. A. J. Sadlej, J. Chem. Phys. 75, 320 (1981).