Dipole moments calculations of transition metal mononitrides: ScN, TiN, VN, and CrN: Limits of the CCSD(T) method

International Journal of Quantum Chemistry

Volumn 90, Issue 3, 2002, Pages 1240-1248

  Jansík, Branislav ^a,b   Kellö, Vladimír ^a   Urban, Miroslav ^a  

^a Physics and Informatics   (Slovakia)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

Bond length; Coupled cluster calculations; Dipole moment; MeN

Indexed keywords

CHEMICAL BONDS; ELECTRONIC STRUCTURE; EXTRAPOLATION; GROUND STATE;

DIPOLE MOMENTS;

TRANSITION METAL COMPOUNDS;

EID: 0037027436     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10323     Document Type: Article

References (49)

1. Davidson, E.R. Chem Rev 2000, 100, 351.
2. Harrison, J.F. Chem Rev 2000, 100, 679.
3. Paldus, J.; Li, X. Adv Chem Phys 1999, 110, 1.
4. Bartlett, R.J. In Yarkony, D.R., Ed. Modern Electronic Structure Theory, Part II,; World Scientific: Singapore, 1995; p. 1047-1131.
5. Urban, M.; Černušák, I.; Kellö, V.; Noga, J. In Wilson, S., Ed. Methods in Computational Chemistry, Vol. 1; Plenum Press: New York, 1987, p. 117-250.
6. Lee, T.J.; Scuseria, G.E. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S.R., Ed; Kluwer Academic Publishers: Dordrecht, 1995; p. 47-108.
7. Niu, S.; Hall, M.B. Chem Rev 2000, 100, 353.
8. Hack, M.D.; Maclagan, R.G.A.R.; Scuseria, G.E.; Gordon, M.S. J Chem Phys 1996, 104, 6628.
9. Frankcombe, K.E.; Cavell, K.J.; Yates, B.F.; Knott, R.B. J Phys Chem 1995, 99, 14316.
10. Dedieu, A. Chem Rev 2000, 100, 543.
11. Raghavachari, K.; Trucks, G.W.; Pople, J.A.; Head-Godon, M. Chem Phys Lett 1989, 157, 479.
12. Urban, M.; Noga, J.; Cole, S.; Bartlett, R.J. J Chem Phys 1985, 83, 4041.
13. Watts, J.D.; Gauss, J.; Bartlett, R.J. J Chem Phys 1993, 98, 8718.
14. Harrison, J.F. J Phys Chem 1996, 100, 3513.
15. Urban, M.; Neogrády, P.; Raab, J.; Diercksen, G.H.F. Collect Czech Chem Commun 1998, 63, 1409.
16. M. Medveď, M.; Urban, M.; Kellö, V.; Diercksen, G.H.F. J Molec Struct (Theochem) 2001, 547, 219.
17. Neogrády, P.; Medveď, M.; Černušák, I.; Urban, M. Mol Phys 2002, 100, 541.
18. Vaidhyanthan, B.; Rao, K. J Chem Mater 1997, 9, 1196.
19. Neogrády,P.; Urban,M.; Hubač,I. J Chem Phys 1994, 100, 3706.
20. Neogrády, P.; Urban, M. Int J Quantum Chem 1995, 55, 187.
21. Urban, M.; Neogrády, P.; Hubač, I. In Recent Advances in Coupled-Cluster Methods; Bartlett, R.J., Ed. World Scientific: Singapore, 1997; p. 275-306.
22. Steimle, T.C.; Robinson, J.S.; Goodridge, D. J Chem Phys 1999, 110, 881.
23. Szalay, P.; Gauss, J. J Chem Phys 1997, 107, 9028.
24. Knowles, P.J.; Hampel, C.; Werner, H.-J. J Chem Phys 1993, 99, 5219.
25. Schwerdtfeger, P.; Seth, M. In Encyclopedia of Computational Chemistry, Ed. Von Ragué Schleyer, P.; John Wiley & Sons, 1998: Chichester; pp. 2480-2499.
26. Bethe, H.A.; Salpeter, E.E. Quantum Mechanics of One- and Two-Electron Atoms; Springer: Berlin, 1957.
27. Heß, B.A. Phys Rev A 1986, 33, 3742.
28. Kellö, V.; Sadlej, A.J.; Heß, B.A. J Chem Phys 1996, 105, 1995; Kellö, V.; Urban, M.; Sadlej, A. J Chem Phys Lett 1996, 253, 383.
29. Kellö, V.; Sadlej, A.J.; Heß, B.A. J Chem Phys 1996, 105, 1995; Kellö, V.; Urban, M.; Sadlej, A. J Chem Phys Lett 1996, 253, 383.
30. Widmark, P.-O.; Malmquist, P.-A; Roos, B.O. Theor Chim Acta 1990, 77, 291; Pou-Amerigo, B.; P. Merchan,P.; Nebott-Gill, I.; Widmark, P.-O.; Roos, B.O., Theor Chim Acta 1995, 92, 149.
31. Widmark, P.-O.; Malmquist, P.-A; Roos, B.O. Theor Chim Acta 1990, 77, 291; Pou-Amerigo, B.; P. Merchan, P.; Nebott-Gill, I.; Widmark, P.-O.; Roos, B.O., Theor Chim Acta 1995, 92, 149.
32. Bishop, D.M.; Kirtman, B. J Chem Phys 1991, 95, 2646.
33. Andersson, K.; Blomberg, M.R.A.; Fülscher, M.; Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Neogrády, P.; Olsen, J.; Roos, B.O.; Sadlej, A.J.; Schütz, M.; Seijo, L.; Serrano-Andrés, L.; Siegbahn, P.E.M.; Widmark, P.-O. MOLCAS System of Quantum Chemistry Programs, Version 4, Theoretical Chemistry, University of Lund, Lund, Sweden (1997).
34. Ram, R.S.; Bernath, P.F. J Chem Phys 1992, 96, 6344.
35. Dunn, T.M.; Hanson, L.K.; Rubinson, R.A. Can J Phys 1970, 48, 1657.
36. Peter, S.L.; Dunn, T.M. J Chem Phys 1989, 90, 5333.
37. Balfour, W.J.; Qian, C.X.W.; Zhou, C. J Chem Phys 1997, 106, 4383.
38. Simard, B.; Masoni, C.; Hackett, P.A. J Mol Spectr 1989, 136, 44.
39. Simard, B.; Niki, H.; Hackett, P.A. J Chem Phys 1990, 92, 7012.
40. Douglas, A.E.; Veillete, P.M. J Chem Phys 1980, 72, 5378.
41. Andrews, L.; Bare, W.D.; Chertihin, G.V. J Phys Chem A 1997, 101, 8417.
42. Bauschlicher, C.W., Jr. Chem Phys Lett 1983, 100, 515.
43. Mattar, S.M.; Doleman, B.J. Chem Phys Lett 1993, 216, 369.
44. Blomberg, M.R.A.; Siegbahn, P.E.M. Theor Chim Acta 1992, 81, 365.
45. Mattar, S.M. J Phys Chem 1993, 97, 3171.
46. Watts J.D. Urban M. Bartlett R.J., Theor Chim Acta 1995, 90, 341.
47. Parasuk, V.; Neogrády, P.; Lischka, H.; Urban, M. J Phys Chem 1996, 100, 6325.
48. Urban, M.; Sadlej, A.J. J Chem Phys 2000, 112, 5.
49. Hrušák, J.; Ten-no, S.; Iwata, S. J Chem Phys 1997, 106, 7185.