Ab initio calculation of electric properties for the BH, CO, CS and N2 molecules

Journal of Molecular Structure: THEOCHEM

Volumn 913, Issue 1-3, 2009, Pages 200-206

  Paschoal, Diego ^a   Costa, Marcello F ^b   Junqueira, Georgia M A ^a   Santos, Hélio F Dos ^a  

^a FEDERAL UNIVERSITY OF JUIZ DE FORA   (Brazil)

^b STATE UNIVERSITY OF LONDRINA   (Brazil)

Author keywords

Ab initio; Basis set; Electric properties

Indexed keywords

EID: 70349338622     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.07.042     Document Type: Article

References (55)

1. Delaire J.A., and Nakatani K. Chem. Rev. 100 (2000) 1817-1845
2. Gonzalez M., Martin N., Segura J.L., Seoane C., Garin J., Orduna J., Alcala R., Sanchez C., and Villacampa B. Tetrahedron Lett. 40 (1999) 8599-8602
3. Ledoux I., Zyss J., Barni E., Barolo C., Diulgheroff N., Quagliotto P., and Viscardi G. Synthetic Metals 115 (2000) 213-217
4. Costa M.F., Fonseca T.L., Amaral O.A.V., and Castro M.A. Phys. Lett. A 263 (1999) 186-192
5. Maroulis G. J. Phys. Chem. 100 (1996) 13466-13473
6. Maroulis G. J. Chem. Phys. 108 (1998) 5432-5448
7. Maroulis G. J. Mol. Struct. (THEOCHEM) 633 (2003) 177-197
8. Vela A., and Gazquez J.L. J. Am. Chem. Soc. 112 (1990) 1490-1492
9. Headley A.D. J. Am. Chem. Soc. 109 (1987) 2347-2348
10. Hehre W.J., Pau C.F., Headley A.D., Taft R.W., and Topsom R.D. J. Am. Chem. Soc. 108 (1986) 1711-1712
11. Nagle J.K. J. Am. Chem. Soc. 112 (1990) 4741-4747
12. Maroulis G. Chem. Phys. Lett. 318 (2000) 181-189
13. Miller T.M., and Bederson B. Adv. At. Mol. Phys. 25 (1988) 37-60
14. Ward J.F., and Miller C.K. Phys. Rev. A 19 (1979) 826-833
15. Liu S.Y., and Dykstra C.E. J. Phys. Chem. 91 (1987) 1749-1754
16. Sekino H., and Bartlett R.J. J. Chem. Phys. 98 (1993) 3022-3037
17. Spackman M.A. J. Phys. Chem. 93 (1989) 7594-7603
18. Dykstra C.E., Liu S.Y., and Malik D.J. Adv. Chem. Phys. 75 (1989) 37-111
19. Shelton D.P., and Rice J.E. Chem. Rev. 94 (1994) 3-29
20. Costa M.F., and Ribeiro M.C.C. Quim. Nova 29 (2006) 1266-1269
21. Ingamells V.E., Papadopoulos M.G., Handy N.C., and Willetts A. J. Chem. Phys. 109 (1998) 1845-1859
22. Jaszunski M., and Roos B.O. Mol. Phys. 52 (1984) 1209-1224
23. Roos B.O., and Sadlej A.J. Chem. Phys. 94 (1985) 43-53
24. Sadlej A.J. Collect. Czech. Chem. Commun. 53 (1988) 1995-2016
25. Sadlej A.J. Theor. Chim. Acta 81 (1991) 45-63
26. Sadlej A.J. Theor. Chim. Acta 79 (1991) 123-140
27. Sadlej A.J. Theor. Chim. Acta 81 (1992) 339-354
28. Sadlej A.J., and Urban M. J. Mol. Struct. (THEOCHEM) 80 (1991) 147-171
29. Junqueira G.M.A., and Varandas A.J.C. J. Phys. Chem. A 112 (2008) 10413-10419
30. Maroulis G. J. Chem. Phys. 118 (2003) 2673-2687
31. Maroulis G., and Bishop D.M. Chem. Phys. 96 (1985) 409-418
32. Maroulis G., Makris C., Xenides D., and Karamanis P. Mol. Phys. 98 (2000) 481-491
33. Maroulis G. Chem. Phys. Lett. 289 (1998) 403-411
34. Maroulis G. J. Chem. Phys. 111 (1999) 583-591
35. Maroulis G. J. Chem. Phys. 113 (2000) 1813-1820
36. McLean A.D., and Yoshimine M. J. Chem. Phys. 47 (1967) 1927
37. Buckingham A.D., and Orr B.J. Quart. Rev. Chem. Soc. 21 (1967) 195
38. Kurtz H.A., Stewart J.J.P., and Dieter K.M. J. Comput. Chem. 11 (1990) 82-87
39. M.J. Frisch et al., GAUSSIAN 2003 (Revision D.01), Gaussian Inc., Pittsburgh PA, 2003.
40. V. Barone, Recent Advances in Density Functional Methods, Part 1, in: D. P. Chong (Ed.), World Scientific, Singapore, 1995, p. 287.
41. Huber K.P., and Herzberg G. Molecular Spectra and Molecular Structure IV, Constants of Diatomic Molecules (1979), Van Nostrand-Reinhold, New York
42. Larsen H., Hättig C., Olsen J., and Jørgensen P. Chem. Phys. Lett. 291 (1998) 536-546
43. Thomson R., and Dalby F.W. Can. J. Phys. 47 (1969) 1155
44. Lazzeretti P., and Zanasi R. J. Chem. Phys. 74 (1981) 5216-5224
45. Meerts W.L., Deleeuw F.H., and Dymanus A. Chem. Phys. 22 (1977) 319-324
46. Karton A., and Martin J.M.L. Theor. Chem. Acc. 115 (2006) 330-333
47. Kumar A., and Meath W.J. Theor. Chim. Acta 82 (1992) 131-152
48. Alms G.R., Burnham A.K., and Flygare W.H. J. Chem. Phys. 63 (1975) 3321-3326
49. Asawaroengchai C., and Rosenblatt G.M. J. Chem. Phys. 72 (1980) 2664-2669
50. Bridge N.J., and Buckingham A.D. Proc. R. Soc. Lond. Ser. A 295 (1966) 334
51. Muenter J.S. J. Mol. Spectrosc. 55 (1975) 490-491
52. Parker G.A., and Pack R. J. Chem. Phys. 64 (1976) 2010-2012
53. Baas F., and Vandenhout K.D. Physica A 95 (1979) 597-601
54. Kling H., and Huttner W. Chem. Phys. 90 (1984) 207-214
55. Winnewisser G., and Cook R.L. J. Mol. Spectrosc. 28 (1968) 266