Ab initio study on the ground and low-lying excited states of cesium iodide (CsI)

Journal of Chemical Physics

Volumn 128, Issue 2, 2008, Pages

  Kurosaki, Yuzuru ^a   Matsuoka, Leo ^a   Yokoyama, Keiichi ^a   Yokoyama, Atsushi ^a  

^a JAPAN ATOMIC ENERGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC DIPOLE MOMENTS; EXCITED STATES; POTENTIAL ENERGY; SPECTROSCOPIC ANALYSIS;

CESIUM IODIDE (CSI); MULTIREFERENCE CONFIGURATION INTERACTION; RELATIVISTIC PSEUDOPOTENTIALS;

CESIUM COMPOUNDS;

EID: 38349060956     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2821103     Document Type: Article

References (39)

1. T. S. Rose, M. J. Rosker, and A. H. Zewail, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.454408 88, 6672 (1988).
2. M. J. Rosker, T. S. Rose, and A. H. Zewail, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(88)87426-8 146, 175 (1988).
3. A. Mohkatari, P. Cong, J. L. Herek, and A. H. Zewail, Nature (London) NATUAS 0028-0836 10.1038/348225a0 348, 225 (1990).
4. P. Cong, A. Mokhatari, and A. H. Zewail, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(90)87281-U 172, 109 (1990).
5. P. Cong, G. Roberts, J. L. Herek, A. Mohkatari, and A. H. Zewail, J. Phys. Chem. JPCHAX 0022-3654 10.1021/jp9534038 100, 7832 (1996).
6. C. Jouvet, S. Martrenchard, D. Solgadi, C. Dedonder-Lardeux, M. Mons, G. Gŕgoire, I. Dimicoli, F. Piuzzi, J. P. Visticot, J. M. Mestdagh, P. D. Oliveira, P. Meynadier, and M. Perdrix, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp9639049 101, 2555 (1997).
7. M. Baba, T. Kokita, S. Kasahara, and H. Katô, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480289 111, 9574 (1999).
8. V. Engel, H. Metiu, R. Almeida, R. A. Marcus, and A. H. Zewail, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(88)87319-6 152, 1 (1988).
9. V. Engel and H. Metiu, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(89)87363-4 155, 77 (1989).
10. E. Charron and A. Suzor-Weiner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.475786 108, 3922 (1998).
11. A. B. Alekseyev, H.-P. Liebermann, R. J. Buenker, N. Balakrishnan, H. R. Sadeghpour, S. T. Cornett, and M. J. Cavagnero, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.481938 113, 1514 (2000).
12. K. Nakagami, Y. Ohtsuki, and Y. Fujimura, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1504701 117, 6429 (2002).
13. Y. Arasaki, K. Takatsuka, K. Wang, and V. McKoy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1609397 119, 7913 (2003).
14. P. Marquetand, C. Meier, and V. Engel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2127930 123, 204320 (2005).
15. Q. K. Timerghazin, D. M. Koch, and G. H. Peslherbe, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2137691 124, 034313 (2006).
16. K. Nagaya, S. H. Lin, and H. Nakamura, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2362819 125, 214311 (2006).
17. S. R. Langhoff and C. W. Kern, in Methods of Electronic Structure Theory, edited by, H. F. Schaefer III, (Springer, Berlin, 1977), p. 381.
18. B. A. He, C. M. Marian, and S. D. Peyerimhoff, in Modern Electronic Structure Theory Part I, edited by, D. R. Yarkony, (World Scientific, Singapore, 1995), p. 152.
19. J. E. Sansonetti, W. C. Martin, and S. L. Young, Handbook of Basic Atomic Spectroscopic Data (National Institute of Standards and Technology, Gaithersburg, MD, 2005) (see http://physics.nist.gov), Version 1.1.2.
20. K. Balasubramanian, Relativistic Effects in Chemistry: Part A and B (Wiley-Interscience, New York, 1997).
21. Relativistic Electronic Structure Theory: Part 1, edited by, P. Schwerdtfeger, (Elsevier, New York, 2002); Relativistic Electronic Structure Theory: Part 2, edited by, P. Schwerdtfeger, (Elsevier, New York, 2004).
22. I. Sato, T. Nakagiri, T. Hirosawa, S. Miyahara, and T. Namekawa, J. Nucl. Sci. Technol. JNSTAX 0022-3131 40, 104 (2003).
23. H.-J. Werner P. J. Knowles, R. D. Amos, A. Bernhardsson, A. Berning, P. Celani, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, P. J. Knowles, T. Korona, R. Lindh, A. W. Lloyd, S. J. McNicholas, F. R. Manby, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schütz, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, and H.-J. Werner, MOLPRO, Version 2002. 1, a package of ab initio programs.
24. I. S. Lim, P. Schwerdtfeger, B. Metz, and H. Stoll, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1856451 122, 104103 (2005).
25. K. A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1622924 119, 11113 (2003).
26. H.-J. Werner and P. J. Knowles, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.448627 82, 5053 (1985).
27. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(85)80025-7 115, 259 (1985).
28. H.-J. Werner and P. J. Knowles, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.455556 89, 5803 (1988).
29. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(88)87412-8 145, 514 (1988).
30. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560080106 8, 61 (1974).
31. R. J. Buenker, A. B. Alekseyev, H.-P. Liebermann, R. Lingott, and G. Hirsch, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.475739 108, 3400 (1998).
32. A. B. Alekseyev, H.-P. Liebermann, and R. J. Buenker and, in Recent Advances in Relativistic Molecular Theory, edited by, K. Hirao, and, Y. Ishikawa, (World Scientific, Singapore, 2004), p. 65.
33. A. B. Alekseyev, H.-P. Liebermann, R. M. Lingott, R. J. Buenker, and J. S. Wright, Spectrochim. Acta, Part A SAMCAS 0584-8539 55, 467 (1999).
34. R. J. Le Roy, LEVEL 8.0, a computer program for solving the radial Schrödinger equation for bound and quasibound levels: University of Waterloo Chemical Physics Research Report No. CP-663, 2007 (see http://leroy.uwaterloo.ca/programs/).
35. H. Hotop and W. C. Lineberger, J. Phys. Chem. Ref. Data JPCRBU 0047-2689 14, 731 (1985).
36. T.-M. R. Su and S. J. Riley, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.438766 71, 3194 (1979).
37. J. H. van Lenthe, S. Faas, and J. G. Snijders, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(00)00832-0 328, 107 (2000).
38. K. P. Huber and G. Herzberg (data prepared by J. W. Gallagher and R. D. Johnson, III), in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by, P. J. Linstrom, and, W. G. Mallard, (National Institute of Standards and Technology, Gaithersburg, MD, 2005) (see http://webbook.nist.gov) .
39. T. L. Story, Jr. and J. Hebert, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.432235 64, 855 (1976).