Approaching the basis set limit for transition metal compounds with highly polar bonds: A benchmark coupled-cluster study of the ScF 3 and FeF 3 molecular structures and spectra

Journal of Chemical Physics

Volumn 122, Issue 9, 2005, Pages

  Solomonik, Victor G ^a   Stanton, John F ^b   Boggs, James E ^b  

^a IVANOVO STATE UNIVERSITY OF CHEMISTRY AND TECHNOLOGY   (Russian Federation)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CUBIC FORCE CONSTANTS; ELECTRON CORRELATIONS; MOLECULAR EQUILIBRIUM; ORBITAL BASIS;

ELECTRON DIFFRACTION; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; NATURAL FREQUENCIES; SCANDIUM; SPECTRUM ANALYSIS;

TRANSITION METALS;

EID: 22944446768     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1853376     Document Type: Article

References (64)

1. C.W. Bauschlicher, S.R. Langhoff, and H. Partridge, in Modern Electronic Structure Theory, Advanced Series in Physical Chemistry, Vol. 2, edited by, D. R. Yarkony, (World Scientific, Singapore, 1995), p 1280.
2. B. O. Roos, K. Andersson, M. P. Fulscher, P.-A. Malmqvist, L. Serrano-Andres, K. Pierloot, and M. Merchan, Adv. Chem. Phys. 93, 219 (1996).
3. P. E. M. Siegbahn, Adv. Chem. Phys. 93, 333 (1996).
4. H. F. Schaefer, J. Mol. Struct. 76, 117 (1981).
5. S. Huzinaga, M. Klobukowski, Z. Barandiaran, and L. Seijo, J. Chem. Phys. 84, 6315 (1986).
6. V. G. Solomonik, V. V. Sliznev, and N. B. Balabanov, Zh. Neorg. Khim. 40, 2024 (1995).
7. J. Almlöf and P. R. Taylor, J. Chem. Phys. 86, 4070 (1987).
8. J. Almlöf, T. Helgaker, and P. R. Taylor, J. Phys. Chem. 92, 3029 (1988).
9. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
10. B. J. Person and P. R. Taylor, J. Chem. Phys. 105, 5915 (1996).
11. J. M. L. Martin and P. R. Taylor, J. Chem. Phys. 106, 8620 (1997).
12. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997).
13. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic Structure Theory (Wiley, New York, 2000).
14. P. A. Akishin and V. A. Naumov, Zh. Strukt. Khim. 2, 3 (1961).
15. N. I. Giricheva, E. Z. Zasorin, G. V. Girichev, K. S. Krasnov, and V. P. Spiridonov, Zh. Strukt. Khim. 17, 797 (1976).
16. E. Z. Zasorin, A. A. Ivanov, L. A. Ermolaeva, and V. P. Spiridonov, Zh. Fiz. Khim. 63, 669 (1989).
17. M. Hargittai, M. Kolonits, J. Tremmel, J.-L. Forquet, and G. Ferey, Struct. Chem. 1, 75 (1990).
18. G. V. Girichev, D. A. Kostjuschin, V. I. Petrova, and S. A. Schlykov, Zh. Strukt. Khim. 32 (4), 62 (1991).
19. J. H. Yates and R. M. Pitzer, J. Chem. Phys. 70, 4049 (1979).
20. W. J. Pietro and W. J. Hehre, J. Comput. Chem. 4, 241 (1983).
21. K. D. Dobbs and W. J. Hehre, J. Comput. Chem. 8, 861 (1987).
22. G. Scholz, Chem. Phys. Lett. 206, 555 (1993).
23. V. G. Solomonik, V. V. Sliznev, and N. B. Balabanov, Zh. Neorg. Khim. 42, 496 (1997).
24. G. Scholz and R. Stösser, J. Mol. Struct.: THEOCHEM 488, 195 (1999).
25. -1) than the ground sextet state, V.G. Solomonik, J.F. Stanton, and J.E. Boggs, (unpublished).
26. C. A. Jolly and D. S. Marynick, Inorg. Chem. 28, 2893 (1989).
27. N. B. Balabanov and J. E. Boggs, J. Phys. Chem. A 104, 1597 (2000).
28. A. J. H. Wachters, J. Chem. Phys. 52, 1033 (1970).
29. For reviews of coupled-cluster methods and their chemical applications, see R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981)
30. T.J. Lee and G.E. Scuseria, in Quantum Mechanical Electronic Structure Calculations, edited by, S. R. Langhoff, (Kluwer, Dordrecht, 1995), p. 47
31. J. Gauss, in Encyclopedia of Computational Chemistry, edited by, P. v. R. Schleyer, (Wiley, New York, 1998).
32. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
33. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989)
34. R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga,. 165, 513 (1990).
35. For a review of MBPT methods and their chemical applications, see R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981).
36. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
37. R. Pou-Amerigo, M. Merchan, I. Nebot-Gil, P. O. Widmark, and B. Roos, Theor. Chim. Acta 92, 149 (1995).
38. P. O. Widmark, P. A. Malmqvist, and B. Roos, Theor. Chim. Acta 77, 291 (1990).
39. T. H. Dunning, J. Chem. Phys. 55, 716 (1971).
40. V. G. Solomonik, J. E. Boggs, and J. F. Stanton, J. Mol. Struct.: THEOCHEM 496, 213 (2000).
41. The MOLCAS homepage: http://www.teokem.lu.se/molcas/basis/ANO-L.txt
42. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem. S26, 879 (1992).
43. Y. Pak and R. C. Woods, J. Chem. Phys. 106, 6424 (1997).
44. Y. Pak, E. L. Sibert, and R. C. Woods, J. Chem. Phys. 107, 1717 (1997).
45. J. Gauss and J. F. Stanton, Chem. Phys. Lett. 276, 70 (1997)
46. J.F. Stanton and J. Gauss, in Recent Advances in Coupled-Cluster Methods, edited by, R. J. Bartlett, (World Scientific, Singapore, 1997), pp. 49-79.
47. J. F. Stanton and J. Gauss, Int. Rev. Phys. Chem. 19, 61 (2000)
48. V.G. Solomonik, Doctor in Chemistry thesis, Moscow State University, 1993
49. VIBMOL program written by V.G. Solomonik.
50. D. Feller, J. Chem. Phys. 96, 6104 (1992)
51. 98, 7059 (1993).
52. Both quadratic and cubic force constants given in Tables VII t8 correspond to unrestricted summation over each repeated index in each term of the potential energy expression.
53. J. W. Hastie, R. H. Hauge, and J. L. Margrave, J. Less-Common Met. 39, 309 (1975).
54. Yu.B. Predtechenskii and L.D. Shcherba, Vibrational Spectra Applications in Inorganic and Coordination Chemistry, Proceedings of the 12th All-Union Symposium, Minsk, USSR, 1989.
55. S. B. Osin, D. I. Davliatshin, and J. S. Ogden, J. Fluorine Chem. 76, 187 (1996).
56. Yu.B. Predtechenskii, (private communication).
57. I. M. Mills, J. Phys. Chem. 80, 1187 (1976).
58. M. Iwasaki and K. Hedberg, J. Chem. Phys. 36, 2961 (1962).
59. M. Hargittai, Chem. Rev. (Washington, D.C.) 100, 2233 (2000).
60. A. G. Gershikov, N. Yu. Subbotina, and G. V. Girichev, Zh. Strukt. Khim. 27 (5), 36 (1986).
61. E. Z. Zasorin, A. G. Gershikov, V. P. Spiridonov, and A. A. Ivanov, Zh. Strukt. Khim. 28 (5), 56 (1987).
62. N. B. Balabanov, V. G. Solomonik, and V. V. Sliznev, Zh. Neorg. Khim. 42, 1173 (1997).
63. S.J. Cyvin, Molecular Vibrations and Mean Square Amplitudes (Universitetsforlaget, Oslo, and Elsevier, Amsterdam, 1968).
64. M. Hargittai, N. Yu. Subbotina, and A. G. Gershikov, J. Mol. Struct. 245, 147 (1991).