Magneto-infrared spectra of matrix-isolated NiH and NiH2 molecules and theoretical calculations of the lowest electronic states of NiH2

Journal of Chemical Physics

Volumn 106, Issue 6, 1997, Pages 2055-2059

  Li, S ^a   Van Zee, R J ^a   Weltner Jr , W ^a   Cory, M G ^b   Zerner, M C ^b  

^a University of Florida ^*  (United States)

^b UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANNEALING; ARGON; CALCULATIONS; ELECTRON ENERGY LEVELS; ELECTRON TRANSITIONS; FREQUENCIES; INFRARED SPECTROSCOPY; KRYPTON; MAGNETIC FIELD EFFECTS; MOLECULAR VIBRATIONS; PHOTOLYSIS;

GROUND STATES; NICKEL HYDRIDE; STRETCHING FREQUENCIES;

NICKEL COMPOUNDS;

EID: 0031559097     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473342     Document Type: Article

References (38)

1. M. P. Guse, R. J. Blint, and A. B. Kunz, Intern. J. Quant. Chem. 11, 725 (1977).
2. R. B. Wright, J. K. Bates, and D. M. Gruen, Inorg. Chem. 17, 2275 (1978).
3. R. Scullman, S. Löfgren, and S. Adakkai Kadavathu, Phys. Scrip. 25, 295 (1982).
4. S. Adakkai Kadavathu, S. Löfgren, and R. Scullman, Phys. Scrip. 35, 277 (1987).
5. A. E. S. Miller, C. S. Feigerle, and W. C. Lineberger, J. Chem. Phys. 87, 1549 (1987).
6. S. P. Beaton, K. M. Evenson, Th. Nelis, and J. M. Brown, J. Chem. Phys. 89, 4446 (1988).
7. Th. Nelis, E. Bachem, W. Bohle, and W. Urban, Mol. Phys. 64, 759 (1988).
8. K. Lipus, U. Simon, E. Bachem, Th. Nelis, and W. Urban, Mol. Phys. 67, 1431 (1989).
9. S. Adakkai Kadavathu, R. Scullman, J. A. Gray, M. Li, and R. W. Field, J. Mol. Spectrosc. 140, 126 (1990).
10. E. J. Hill and R. W. Field, J. Chem. Phys. 93, 1 (1990).
11. J. A. Gray, M. Li, and R. W. Field, J. Chem. Phys. 92, 4651 (1990).
12. E. Bachem, W. Urban, and Th. Nelis, Mol. Phys. 73, 1031 (1991).
13. S. Adakkai Kadavathu, Electronic States in NiH and NiD, Ph.D. thesis, Dept. of Physics, University of Stockholm, Stockholm, 1991.
14. S. Adakkai Kadavathu, R. Scullman, J. A. Gray, M. Li, and R. W. Field, J. Mol. Spectrosc. 147, 448 (1991).
15. K. Lipus, E. Bachem, and W. Urban, Mol. Phys. 75, 945 (1992).
16. P. S. Bagus and C. Björkman, Phys. Rev. A 23, 461 (1981).
17. M. R. A. Blomberg, P. E. S. Siegbahn, and B. O. Roos, Mol. Phys. 47, 127 (1982).
18. S. P. Walch and C. W. Bauschlicher, Jr., J. Chem. Phys. 78, 4597 (1983).
19. F. Ruette, G. Blyholder, and J. Head, J. Chem. Phys. 80, 2042 (1984).
20. C. M. Marian, J. Chem. Phys. 93, 1176 (1990).
21. S. D. Peyerimhoff, in Photoprocesses in Transition Metal Complexes, Biosystems and Other Molecules, Experiment and Theory, edited by E. Kochanski (Kluwer Academic, The Netherlands, 1992), p. 103.
22. C. M. Marian, Ber. Bunsenges. Phys. Chem. 99, 254 (1995).
23. M. Blomberg, U. Brandemark, L. Pettersson, and P. Siegbahn, Intern. J. Quant. Chem. 23, 855 (1983).
24. M. R. A. Blomberg and P. E. M. Siegbahn, J. Chem. Phys. 78, 986 (1983).
25. M. R. A. Blomberg and P. E. M. Siegbahn, J. Chem. Phys. 78, 5682 (1983).
26. J. Niu, B. K. Rao, P. Jena, and M. Manninen, Phys. Rev. B 51, 4475 (1995).
27. S. Li, R. J. Van Zee, and W. Weltner, Jr., J. Chem. Phys. 100, 7075 (1994).
28. 12.5, v=0, J=2.5.
29. M. E. Jacox, J. Mol. Struct. 157, 43 (1987).
30. G. A. Ozin and J. G. McCaffrey, J. Phys. Chem. 88, 645 (1984).
31. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
32. This is often found to be the case; see, for example, pages 170, 229 of Ref. 31.
33. A. J. H. Wachters, J. Chem. Phys. 52, 1033 (1970).
34. P. O. Widmark, P. A. Malmquist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990).
35. P. O. Widmark, B. J. Persson, and B. O. Roos, Theor. Chim. Acta 79, 419 (1991).
36. W. J. Hehre, R. F. Stewart, J. A. Pople, J. Chem. Phys. 51, 2657 (1969). W. J. Hehre, R. Ditchfield, R. F. Stewart, and J. A. Pople, ibid. 52, 2769 (1970).
37. W. J. Hehre, R. F. Stewart, J. A. Pople, J. Chem. Phys. 51, 2657 (1969). W. J. Hehre, R. Ditchfield, R. F. Stewart, and J. A. Pople, ibid. 52, 2769 (1970).
38. Result for a 6X5 active space.