Theoretical study on the low-lying electronic states of NiH and NiAt

Journal of Computational Chemistry

Volumn 28, Issue 14, 2007, Pages 2286-2298

  Zou, Wenli ^a   Liu, Wenjian ^a  

^a PEKING UNIVERSITY   (China)

Author keywords

CASPT2; Excited states; Potential energy curves; Spectroscopic constants; Spin orbit coupling

Indexed keywords

ELECTRONIC STATES; EXCITED STATES; LIGANDS; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; SPECTROSCOPIC ANALYSIS;

MONOHALIDES; POTENTIAL ENERGY CURVES; SPECTROSCOPIC CONSTANTS; SPIN-ORBIT COUPLING;

NICKEL COMPOUNDS;

EID: 34548587435     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20742     Document Type: Article

References (51)

1. Harrison, J. F. Chem Rev 2000, 100, 679.
2. Zou, W.; Liu, W. J Chem Phys 2006, 124, 154312.
3. Sansonetu, J. E.; Martin, W. C.; Young, S. L. Handbook of Basic Atomic Spectroscopic Data, Version 1.1; National Institute of Standards and Technology: Gaithersburg, MD, 2004; Available online at http://physics.nist.gov/Handbook.
4. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure. IV Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
5. De Vore, T. C. High Temp Sci 1980, 12, 259.
6. Scullman, R.; Löfgren, S.; Kadavathu, S. A. Phys Ser 1982, 25, 295.
7. Gray, J. A.; Rice, S. F.; Field, R. W. J Chem Phys 1985, 82, 4717.
8. Gray, J. A.; Field, R. W. J Chem Phys 1986, 84, 1041.
9. Kadavathu, S. A.; Löfgren, S.; Scullman, R. Phys Scr 1987, 35, 277.
10. Li, M.; Gray, J. A.; Field, R. W. Chem Phys 1987, 117, 171.
11. Beaton, S. P.; Evenson, K. M.; Nelis, T.; Brown, J. M. J Chem Phys 1988, 89, 4446.
12. Li, M.; Field, R. W. J Chem Phys 1989, 90, 2967.
13. Kadavathu, S. A.; Scullman, R.; Gray, J. A.; Li, M.: Field, R. W. J Mol Spectrosc 1990, 140, 126.
14. Gray, J. A.; Li, M.; Field, R. W. J Chem Phys 1990, 92, 4651.
15. Hill, E. J.; Field, R. W. J Chem Phys 1990, 93, 1.
16. Steimle, T. C.; Nachman, D. F.; Shirley, J. E.; Fletcher, D. A.; Brown, J. M. Mol Phys 1990, 69, 923.
17. Bache, E.; Urban, W. Mol Phys 1991, 73, 1031.
18. Kadavathu, S. A.; Scullman, R.; Field, R. W.; Gray, J. A.; Li, M. J Mol Spectrosc 1991, 147, 448.
19. Nelis, T.; Beaton, S. P.; Evenson, K. M. J Mol Spectrosc 1991, 148, 462.
20. Gray, J. A.; Li, M.; Nelis, T.; Field, R. W. J Chem Phys 1991, 95, 7164.
21. Lipus, K.; Bache, E.; Urban W. Mol Phys 1992, 75, 945.
22. McCarthy, M. C.; Field, R. W. J Chem Phys 1992, 96, 7237.
23. Brown, J. M.; Beaton, S. P.; Evenson, K. M. Astrophys J Lett 1993, 414, 125.
24. McCarthy, M. C.; Field, R. W. J Chem Phys 1994, 100, 6347.
25. Li, S.; Van Zee, R. J.; Weltner, W., Jr.; Cory, M. G.; Zerner, M. C. J Chem Phys 1997, 106, 2055.
26. McCarthy, M. C.; Kanamori, H.; Steimle, T. C.; Li, M.; Field, R. W. J Chem Phys 1997, 107, 4179.
27. O'Brien, L. C.; O'Brien, J. J. Astrophys J 2005, 621, 554.
28. Walch, S. P.; Bauschlicher, C. W., Jr. Chem Phys Lett 1982, 86, 66.
29. Blomberg, M. R. A.; Siegbahn, P. E. M.; Roos, B. J. Mol Phys 1982, 47, 127.
30. Rohlfing, C. M.; Hay, P. J.; Martin, R. L. J Chem Phys 1986, 85, 1447.
31. Marian, C. M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J Chem Phys 1989, 91, 3589.
32. Marian, C. M. J Chem Phys 1990, 93, 1176.
33. Spain, E. M.; Morse, M. D. J Chem Phys 1992, 97, 4583.
34. Pou-Amérigo, R.; Merchán, M.; Nebot-Gil, I.; Malmqvist P.-Å.; Roos, B. O. J Chem Phys 1994, 101, 4893.
35. Marian, C. M. Ber Bunsenges Phys Chem 1995, 99, 254.
36. Pou-Amérigo, R.; Merchán, M.; Nebot-Gil, I.; Widmark, P.-O.; Roos, B. O. Theo Chem Ace 1995, 92, 149.
37. Bauschlicher, C. W. Theo Chem Acc 1995, 92, 183.
38. Barone, V.; Adamo, C. Int J Quant Chem 1997, 61, 443.
39. Wilson, D. J. D.; Marsden, C. J.; von Nagy-Felsobuki, E. I. Phys Chem Chem Phys 2003, 5, 252.
40. Diaconu, C. V.; Cho, A. E.; Doll, J. D.; Freeman, D. L. J Chem Phys 2004, 121, 10026.
41. Furche, F.; Perdew, J. P. J Chem Phys 2006, 124, 044103.
42. Finley, J.; Malmqvist, P.-Å.; Roos, B. O.; Serrano-Andrés, L. Chem Phys Lett 1998, 288, 299.
43. Andersson, K.; Barysz, M.; Bernhardsson, A.; Blomberg, M. R. A.; Carissan, Y.; Cooper, D. L.; Fülscher, M. P.; Gagliardi, L.; de Graaf, C.; Hess, B. A.; Hagberg, D.; Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Nakajima, T.; Neogrády, P.; Olsen, J.; Raab, J.; Roos, B. O.; Ryde, U.; Schimmelpfennig, B.; Schütz, M.; Seijo, L.; Serrano-Andrés, L.; Siegbahn, P. E. M.; Stålling, J.; Thorsteinsson, T.; Veryazov, V.; Widmark, P-O. MOLCAS Version 6.2, a quantum chemistry package; Department of Theoretical Chemistry, University of Lund, Lund, Sweden, 2004.
44. Douglas, M.; Kroll, N. M. Ann Phys 1974, 82, 89.
45. Hess, B. A. Phys Rev A 1986, 33, 3742.
46. Berning, A.; Schweizer, M.; Werner, H.-J.; Knowles, P. J.; Palmierl, P. Mol Phys 2000, 98, 1823.
47. MOLPRO, a package of ab initio programs designed by Werner, H.-.J.; Knowles, R J., Version 2006.2, with contributions from Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Knowles, P. J.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Werner, H.-J.
48. Roos, B. O.; Lindh, R.; Malmqvist, P.-Å. Veryazov, V.; Widmark, P-O. J Phys Chem A 2005, 109, 6575.
49. Le Roy, R. J.; University of Waterloo, Chemical Physics Research Report No. CP-661, 2005; see the "Computer Programs" link at http://leroy.uwaterloo.ca.
50. Botch, B. H.; Dunning, T. H., Jr.; Harrison, J. F. J Chem Phys 1981, 75, 3466.
51. Tam, W. S.; Ye, J.; Cheung, A. S.-C. J Chem Phys 2004, 121, 9430.