Prediction of metastable metal-rare gas fluorides: FMRgF (M=Be and Mg; Rg=Ar, Kr and Xe)

Journal of Chemical Physics

Volumn 128, Issue 14, 2008, Pages

  Jayasekharan, T ^a   Ghanty, T K ^a  

^a BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; DISSOCIATION; ELECTRONIC STATES; FLUORINE COMPOUNDS; HARMONIC ANALYSIS; INERT GASES; METASTABLE PHASES; PERTURBATION TECHNIQUES; POTENTIAL ENERGY FUNCTIONS; VIBRATIONAL SPECTRA;

CHARGE REDISTRIBUTION; COUPLED CLUSTER THEORY; QUASILINEAR STRUCTURES; TRANSITION STATES; TWO BODY DISSOCIATION CHANNELS;

METALLIC COMPOUNDS;

EID: 42149088803     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2899015     Document Type: Article

References (47)

1. L. Khriachtchev, M. Pettersson, N. Runeberg, J. Lundell, and M. Räsänen, Nature (London) 406, 874 (2000).
2. L. Khriachtchev, M. Pettersson, A. Lignell, and M. Räsänen, J. Am. Chem. Soc. 123, 8610 (2001).
3. M. Pettersson, L. Khriachtchev, J. Lundell, and M. Räsänen, in Inorganic Chemistry in Focus II, edited by, G. Meyer, D. Naumann, and, L. Wesemann, (Wiley-VCH, New York, 2005), pp. 15-34.
4. R. B. Gerber, Annu. Rev. Phys. Chem. 55, 55 (2004).
5. S. A. C. McDowell, Curr. Org. Chem. 10, 791 (2006).
6. T. K. Ghanty, J. Chem. Phys. 123, 074323 (2005).
7. T. K. Ghanty, J. Chem. Phys. 124, 124304 (2006).
8. C. J. Evans and M. C. L. Gerry, J. Chem. Phys. 0021-9606 10.1063/1.480684 112, 1321 (2000); C. J. Evans and M. C. L. Gerry, J. Chem. Phys. 112, 9363 (2000).
9. C. J. Evans, A. Lesarri, and M. C. L. Gerry, J. Am. Chem. Soc. 122, 6100 (2000).
10. J. M. Michaud, S. A. Cooke, and M. C. L. Gerry, Inorg. Chem. 43, 3871 (2004).
11. J. M. Thomas, N. R. Walker, S. A. Cooke, and M. C. L. Gerry, J. Am. Chem. Soc. 126, 1235 (2004).
12. S. A. Cooke and M. C. L. Gerry, J. Am. Chem. Soc. 126, 17000 (2004), and references therein.
13. Y. Ono and T. Taketsugu, Chem. Phys. Lett. 385, 85 (2004).
14. Y. Ono and T. Taketsugu, J. Chem. Phys. 120, 6035 (2004).
15. Y. Ono and T. Taketsugu, J. Phys. Chem. A 108, 5464 (2004).
16. Y. Ono and T. Taketsugu, Monatsch. Chem. 136, 1087 (2005).
17. J. V. Burda, N. Runeberg, and P. Pyykkö, Chem. Phys. Lett. 288, 635 (1998).
18. Y. Ono, T. Taketsugu, and T. Noro, J. Chem. Phys. 123, 204321 (2005).
19. Y. Taketsugu, T. Taketsugu, and T. Noro, J. Chem. Phys. 125, 154308 (2006).
20. L. Sheng, A. Cohen, and R. B. Gerber, J. Am. Chem. Soc. 128, 7156 (2006), and references therein.
21. A. Cohen, J. Lundell, and R. B. Gerber, J. Chem. Phys. 119, 6415 (2003).
22. S. A. C. McDowell, J. Chem. Phys. 120, 9077 (2004).
23. J. Baker, P. W. Fowler, A. Soncini, and M. Lillington, J. Chem. Phys. 123, 174309 (2005).
24. S. Yockel, A. Garg, and A. K. Wilson, Chem. Phys. Lett. 411, 91 (2005).
25. T. Jayasekharan and T. K. Ghanty, J. Chem. Phys. 125, 234106 (2006).
26. G. Frenking, W. Koch, J. Gauss, and D. Cremer, J. Am. Chem. Soc. 110, 8007 (1988).
27. C. A. Thompson and L. Andrews, J. Am. Chem. Soc. 116, 423 (1994).
28. A. Veldkamp and G. Frenking, Chem. Phys. Lett. 226, 11 (1994).
29. T. Jayasekharan and T. K. Ghanty, J. Chem. Phys. 127, 114314 (2007).
30. C. T. Scurlock, J. S. Pilgrim, and M. A. Ducan, J. Chem. Phys. 103, 3293 (1995).
31. J. G. Kaup, A. W. K. Leung, and W. H. Breckenridge, J. Chem. Phys. 107, 10492 (1997).
32. S. Massick and W. H. Breckenridge, J. Chem. Phys. 106, 2171 (1997).
33. S. Massick and W. H. Breckenridge, J. Chem. Phys. 105, 6154 (1996).
34. A. W. K. Leung, J. G. McCaffrey, and W. H. Breckenridge, J. Chem. Phys. 109, 7777 (1998).
35. A. W. K. Leung and W. H. Breckenridge, J. Chem. Phys. 111, 9197 (1999).
36. D. Bellert and W. H. Breckenridge, Chem. Rev. (Washington, D.C.) 102, 1595 (2002), and references therein.
37. A. Lignell, L. Khriachtchev, J. Lundell, H. Tanskanen, and M. Räsänen, J. Chem. Phys. 125, 184514 (2006).
38. M. W. Schmidt, K. K. BalDridge, J. A. Boatz, J. Comput. Chem. 14, 1347 (1993).
39. H.-J. Werner, P. J. Knowles, R. Lindh, MOLPRO, a package of ab initio programs, Version 2006.1.
40. M. J. Frisch, M. Head-Gordon, and J. A. Pople, Chem. Phys. Lett. 166, 275 (1990).
41. A. D. Beke, J. Chem. Phys. 0021-9606 10.1063/1.464304 98, 1372 (1993); C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
42. C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
43. D. Andrae, U. Haussermann, M. Dolg, H. Stoll, and H. Preuss, Theor. Chim. Acta 77, 123 (1990); See: http://www.theochem.uni-stuttgart.de
44. R. F. W. Bader, Atoms in Molecules-A Quantum Theory (Oxford University Press, Oxford, 1990); F. W. Klieger-Konig, R. F. W. Bader, and T. H. Tang, J. Comput. Chem. 3, 317 (1982).
45. J. A. Boatz and M. S. Gordon, J. Phys. Chem. 93, 1819 (1989).
46. K. Hald, P. Jørgensen, W. H. Breckenridge, and M. Jaszuski, Chem. Phys. Lett. 364, 402 (2002).
47. C. W. Bauschlicher, Jr. and H. Patridge, Chem. Phys. Lett. 239, 241 (1995).