Electronic structure and molecular spectroscopic constants of ScN and ScP investigated by several quantum chemistry methods

Molecular Physics

Volumn 101, Issue 19, 2003, Pages 2929-2951

  Daoudi, Abdelali ^a   Baba, Mohamed Filali ^a   Elkhattabi, Souad ^a   Rogemond, François ^b   Chermette, Henry ^c  

^a SIDI MOHAMED BEN ABDELLAH UNIVERSITY   (Morocco)

^b UNIVERSITÉ JEAN MONNET   (France)

^c Laboratoire de Chimie Organique   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ELECTRONIC STRUCTURE; GROUND STATE; MOLECULAR STRUCTURE; POTENTIAL ENERGY; QUANTUM THEORY; SPECTROSCOPIC ANALYSIS;

SPECTROSCOPIC CONSTANT;

SCANDIUM COMPOUNDS;

EID: 0242708888     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970310001592773     Document Type: Article

References (71)

1. CALAIS, J. L., 1977, Adv. Phys., 26, 847.
2. ELKHATTABI, S., DAOUDI, A., FLAMENT, J. P., and BERTHIER, G., 1999, Chem. Phys., 241, 257.
3. DAOUDI, A., BENJELLOUN, A. T., BERTHIER, G., and FLAMENT, J. P., 1999, J. molec. Spectrosc., 194, 8.
4. RAM, R. S., and BERNATH, P. F., 1992, J. chem. Phys., 96, 6344.
5. DAOUDI, A., ELKHATTABI, S., BERTHIER, G., and FLAMENT, J. P., 1998, Chem. Phys., 230, 31.
6. KUNZE, K. L., and HARRISON, J. F., 1990, J. Am. chem. Soc., 112, 3812.
7. TIENTEGA, F., and HARRISON, J. F., 1994, Chem. Phys. Lett., 223, 202.
8. HEGARTY, D., and ROBB, M. A., 1979, Molec. Phys., 38, 1795; EADE, R. H. E., and ROBB, M. A., 1981, Chem. Phys. Lett., 83, 362.
9. HEGARTY, D., and ROBB, M. A., 1979, Molec. Phys., 38, 1795; EADE, R. H. E., and ROBB, M. A., 1981, Chem. Phys. Lett., 83, 362.
10. MØLLER, C., and PLESSET, M. S., 1934, Phys. Rev., 46, 618.
11. POPLE, J. A., SEEGER, R., and KRISHMAN, R., 1977, Int. J. quantum Chem. Symp., 11, 149.
12. POPLE, J. A., HEAD-GORDON, M., and RAGHAVACHARI, K., 1987, J. chem. Phys., 87, 5968.
13. HURON, B., MALRIEU, J. P., and RANCUREL, P., 1973, J. chem. Phys., 58, 5745.
14. KRISHNAN, R., and POPLE, J. A., 1978, Int. J. quantum Chem., 14, 91; KRISHNAN, R., FRISH, M. J., and POPLE, J. A., 1980, J. chem. Phys., 72, 4244; FRISH, M. J., KRISHNAN, R., and POPLE, J. A., 1980, Chem. Phys. Lett., 75, 66.
15. KRISHNAN, R., and POPLE, J. A., 1978, Int. J. quantum Chem., 14, 91; KRISHNAN, R., FRISH, M. J., and POPLE, J. A., 1980, J. chem. Phys., 72, 4244; FRISH, M. J., KRISHNAN, R., and POPLE, J. A., 1980, Chem. Phys. Lett., 75, 66.
16. KRISHNAN, R., and POPLE, J. A., 1978, Int. J. quantum Chem., 14, 91; KRISHNAN, R., FRISH, M. J., and POPLE, J. A., 1980, J. chem. Phys., 72, 4244; FRISH, M. J., KRISHNAN, R., and POPLE, J. A., 1980, Chem. Phys. Lett., 75, 66.
17. FRISCH, M. J., TRUCKS, G. W., SCHLEGEL, H. B., SCUSERIA, G. E., ROBB, M. A., CHEESEMAN, J. R., ZAKREWSKI, V. G., MONTGOMERY, J. A., STRATMANN, R. E., BURANT, J. C., DAPPRICH, S., MILLAM, J. M., DANIELS, A. D., KUDIN, K. N., STRAIN, M. C., FARKAS, O., AYAL, P. Y., AL-LAHAM, M. A., MALICK, D. K., TOMASI, J., BARONE, V., COSSI, M., CAMMI, R., MANNUCCI, B., POMELLI, C., ADAMO, C., CLIFFORD, S., OCHTERSKI, J., PETERSON, G. A., CUI, Q., MOROKUMA, K., RABUCK, A. D., RAGHAVACHARI, K., FORESMAN, J. B., CIOSLOWSKI, J., ORTIZ, J. V., STEFANO, B. B., LIU, G., LIASHENKO, A., PISKORZ, P., KOMAROMI, I., GOMPERTS, R., MARTIN, R. L., Fox, D. J., KEITH, T., PENG, C. Y., NANAYAKKARA, A., GONZALEZ, C., CHALLACOMBE, M., GILL, P. M. W., JOHNSON, B. G., CHEN, W., WONG, M. W., ANDRES, J. L., HEAD-GORDON, M., REPLOGLE, E. S., and POPLE, J. A., 1998, Gaussian 98 package (Revision A.5) (Pittsburgh PA: Gaussian Inc.).
18. WACHTERS, A. J. H., 1970, J. chem. Phys., 52, 1033.
19. HAY, P. J., 1977, J. chem. Phys., 66, 4377.
20. BARTHELAT, J. C., and DURAND, PH., 1978, Gazz. Chim. Ital., 108, 225; BOUTEILLER, Y., MIJOULE, C., NIZAM, M., BARTHELAT, J.-C., DAUDEY, J.-P., PELISSIER, M., and SILVI, B., 1988, Mol. Phys., 65, 2664.
21. BARTHELAT, J. C., and DURAND, PH., 1978, Gazz. Chim. Ital., 108, 225; BOUTEILLER, Y., MIJOULE, C., NIZAM, M., BARTHELAT, J.-C., DAUDEY, J.-P., PELISSIER, M., and SILVI, B., 1988, Mol. Phys., 65, 2664.
22. JEUNG, G. H., and KOUTECKY, J., 1988, J. chem. Phys., 88, 3747.
23. DOUADY, J., ELLINGER, Y., SUBRA, R., and LEVY, B., 1980, J. chem. Phys., 72, 1454.
24. FLAMENT, J. P., 1995, Recent version of PSHONDO-CIPSI Program (France: Lille1 University).
25. Amsterdam Density Functional (ADF) Program (Amsterdam, The Netherlands: Theoretical Chemistry, Vrije Universiteit); BAERENDS, E. J., ELLIS, D. E., and ROSS, P., 1973, Chem. Phys., 2, 41; TE VELDE, G., and BAERENDS, E. J., 1992, J. comput. Phys., 99, 84; TE VELDE, G., BICKELHAUPT, F. M., VAN GISBERGEN, S. J. A., FONSECA GUERRA, C., BAERENDS, E. J., SNIJDERS, J. G., and ZIEGLER, T., 2001, J. comput. Chem., 22, 931; FONSECA GUERRA, C., SNIJDERS, J. G., TE VELDE, G., and BAERENDS, E. J., 1998, Theor. Chem. Acc., 99, 391.
26. Amsterdam Density Functional (ADF) Program (Amsterdam, The Netherlands: Theoretical Chemistry, Vrije Universiteit); BAERENDS, E. J., ELLIS, D. E., and ROSS, P., 1973, Chem. Phys., 2, 41; TE VELDE, G., and BAERENDS, E. J., 1992, J. comput. Phys., 99, 84; TE VELDE, G., BICKELHAUPT, F. M., VAN GISBERGEN, S. J. A., FONSECA GUERRA, C., BAERENDS, E. J., SNIJDERS, J. G., and ZIEGLER, T., 2001, J. comput. Chem., 22, 931; FONSECA GUERRA, C., SNIJDERS, J. G., TE VELDE, G., and BAERENDS, E. J., 1998, Theor. Chem. Acc., 99, 391.
27. Amsterdam Density Functional (ADF) Program (Amsterdam, The Netherlands: Theoretical Chemistry, Vrije Universiteit); BAERENDS, E. J., ELLIS, D. E., and ROSS, P., 1973, Chem. Phys., 2, 41; TE VELDE, G., and BAERENDS, E. J., 1992, J. comput. Phys., 99, 84; TE VELDE, G., BICKELHAUPT, F. M., VAN GISBERGEN, S. J. A., FONSECA GUERRA, C., BAERENDS, E. J., SNIJDERS, J. G., and ZIEGLER, T., 2001, J. comput. Chem., 22, 931; FONSECA GUERRA, C., SNIJDERS, J. G., TE VELDE, G., and BAERENDS, E. J., 1998, Theor. Chem. Acc., 99, 391.
28. Amsterdam Density Functional (ADF) Program (Amsterdam, The Netherlands: Theoretical Chemistry, Vrije Universiteit); BAERENDS, E. J., ELLIS, D. E., and ROSS, P., 1973, Chem. Phys., 2, 41; TE VELDE, G., and BAERENDS, E. J., 1992, J. comput. Phys., 99, 84; TE VELDE, G., BICKELHAUPT, F. M., VAN GISBERGEN, S. J. A., FONSECA GUERRA, C., BAERENDS, E. J., SNIJDERS, J. G., and ZIEGLER, T., 2001, J. comput. Chem., 22, 931; FONSECA GUERRA, C., SNIJDERS, J. G., TE VELDE, G., and BAERENDS, E. J., 1998, Theor. Chem. Acc., 99, 391.
29. Amsterdam Density Functional (ADF) Program (Amsterdam, The Netherlands: Theoretical Chemistry, Vrije Universiteit); BAERENDS, E. J., ELLIS, D. E., and ROSS, P., 1973, Chem. Phys., 2, 41; TE VELDE, G., and BAERENDS, E. J., 1992, J. comput. Phys., 99, 84; TE VELDE, G., BICKELHAUPT, F. M., VAN GISBERGEN, S. J. A., FONSECA GUERRA, C., BAERENDS, E. J., SNIJDERS, J. G., and ZIEGLER, T., 2001, J. comput. Chem., 22, 931; FONSECA GUERRA, C., SNIJDERS, J. G., TE VELDE, G., and BAERENDS, E. J., 1998, Theor. Chem. Acc., 99, 391.
30. DIRAC, P. A., 1930, Pro. Cambridge phil. Soc., 26, 376.
31. VOLSKO, S. H., WILK, L., and NUSAIR, M., 1980, Can. J. Phys., 58, 1200.
32. BECKE, A. D., 1988, Phys. Rev. A 38, 3098.
33. PERDEW, J. P., and WANG, Y., 1986, Phys. Rev. B 33, 8800.
34. PERDEW, J. P., 1991, Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Berlin: Academic Verlag).
35. PERDEW, J. P., 1986, Phys. Rev. B 33, 8822.
36. LEE, C., YANG, W., and PARR, R. G., 1988, Phys. Rev. B 37, 785.
37. BECKE, A. D., 1993, J. chem. Phys., 98, 5648.
38. KUTZLER, F. W., and PAINTER, G. S., 1987, Phy. Rev. Lett., 59, 1285.
39. ZIEGLER, T., RAUK, R., and BAERENDS, E. J., 1977, Theor. Chim. Acta, 43, 261.
40. MLYNARSKI, P., and SALAHUB, D. R., 1991, Phys. Rev. B 43, 1399.
41. BAERENDS, E. J., BRANCHADELL, V., and SODUP, M., 1997, Chem. Phys. Lett., 265, 481.
42. CASIDA, M. E., 1995, Recent Progress in Density Functional Methods edited by D. P. Chong (Singapore: World Scientific).
43. CASIDA, M. E., JAMORSKI, C., CASIDA, K. C., and SALAHUB, D. R., 1998, J. chem. Phys., 108, 4439.
44. BOULET, P., CHERMETTE, H., DAUL, C., GILARDONI, F., ROGEMOND, F., WEBER, J., and ZUBER, G., 2001, J. phys. Chem. A, 105, 885.
45. DE LAETER, J. R., 1988, J. phys. Chem. Ref. Data, 17, 1791.
46. MOORE, C. E., 1952. Atomic Energy Levels, Vol. II (Washington: National Bureau of Standards).
47. HARRIS, J., and JONES, R. O., 1983, J. chem. Phys., 79, 1874; 1978, ibid., 68, 3316.
48. HARRIS, J., and JONES, R. O., 1983, J. chem. Phys., 79, 1874; 1978, ibid., 68, 3316.
49. RUSSO, T. V., MARTIN, R. L., and HAY, P. J., 1994, J. chem. Phys., 101, 7729.
50. ERIKSON, L. A., PETTERSON, L. G. M., SIEGBAHN, P. E. M., and WAHLGREN, U., 1995, J. chem. Phys., 10, 872.
51. BAUCHLICHER, C. W., 1996, Chem. Phys., 211, 163.
52. RAGHAVACHARI, K., and TRUCKS, G. W., 1989, J. chem. Phys., 91, 1062; 1989, ibid., 91, 2457.
53. RAGHAVACHARI, K., and TRUCKS, G. W., 1989, J. chem. Phys., 91, 1062; 1989, ibid., 91, 2457.
54. HOTOP, H., and LINEBERGER, C., 1985, J. phys. Chem. Ref. Data, 14, 731.
55. SIMAR, B., NIKI, H., and HACKETT, P. A., 1990, J. chem. Phys., 92, 7012.
56. DAOUDI, A., SUARD, M., and BERTHIER, G., 1990, J. molec. Struct., 139, 210.
57. BERTHIER, G., CIMIRAGLIA, R., DAOUDI, A., MESTDAGH, H., ROLANDO, C., and SUARD, M., 1992, J. molec. Struct., 254, 43.
58. BOUSLAMA, L., DAOUDI, A., MESTDAGH, H., ROLANDO, C., and SUARD, M., 1995, J. molec. Struct., 187, 330.
59. BENJELLOUN, A. T., DAOUDI, A., BERTHIER, G., and ROLANDO, C., 1996, J. molec. Struct., 127, 360.
60. VEILLARD, A., 1986, Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry NATO ASI Series 176, edited by A. Veillard (Dordrecht: Reidel), and references cited therein.
61. SLATER, J. C., 1960, Quantum Theory of Atomic Structure, Vol. I (New York: McGrawHill).
62. LIU, S. B., LIU, Y. Y., YANG, Q. S., and YU, Y. X., 1991, J. molec. Struct. (Theochem), 251, 271.
63. DARVESH, K. V., FRICKER, P. D., and BOYD, R. J., 1990, J. chem. Phys., 94, 3480.
64. LIEB, E. H., 1985, Density Methods in Physics edited by R. M. Dreizler and J. Da Providencia (New York: Plenum).
65. LEVY, M., and PERDEW, J. P., 1985, Density Methods in Physics edited by R. M. Dreizler and J. Da Providencia (New York: Plenum).
66. GUNNARSON, O., and LUNDQVIST, B. I., 1976, Phys. Rev. B 13, 4274.
67. VON BARTH, U., 1979, Phys. Rev. A 20, 1693.
68. DREIZLER, R. M., and GROSS, E. K. U., 1990, Density Functional Theory (New York: Springer-Verlag).
69. CHERMETTE, H., CIOFINI, I., MARIOTTI, F., and DAUL, C., 2001, J. chem. Phys., 114, 1447 and references therein.
70. CHERMETTE, H., CIOFINI, I., MARIOTTI, F., and DAUL, C., 2001, J. chem. Phys., 115, 11068.
71. HARRISON, J. F., 1996, J. phys. Chem., 100, 3513.