Theoretical study of Al+-RG (RG=He-Rn)

Journal of Chemical Physics

Volumn 133, Issue 16, 2010, Pages

  Gardner, Adrian M ^a   Gutsmiedl, Kayla A ^a,d   Wright, Timothy G ^a   Breckenridge, W H ^b   Chapman, Chivone Y N ^c   Viehland, Larry A ^c  

^a UNIVERSITY OF NOTTINGHAM   (United Kingdom)

^b UNIVERSITY OF UTAH   (United States)

^c CHATHAM UNIVERSITY   (United States)

^d CARROLL UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; CCSD CALCULATIONS; COMPLETE BASIS SET LIMIT; COUNTERPOISE CORRECTION; EXPERIMENTAL DATA; HIGH RESOLUTION; LASER INDUCED FLUORESCENCE; POTENTIAL ENERGY CURVES; RO-VIBRATIONAL ENERGIES; SPECTROSCOPIC PARAMETERS; THEORETICAL STUDY; TRANSPORT COEFFICIENT;

ALUMINUM; EXTRAPOLATION;

POTENTIAL ENERGY;

EID: 78149384166     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3494602     Document Type: Article

References (49)

1. D. Bellert and W. H. Breckenridge, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 102, 1595 (2002). 10.1021/cr980090e (Pubitemid 35377650)
2. W. H. Breckenridge, V. L. Ayles, and T. G. Wright, Chem. Phys. CMPHC2 0301-0104 333, 77 (2007). 10.1016/j.chemphys.2007.01.008
3. M. F. McGuirk, L. A. Viehland, E. P. F. Lee, W. H. Breckenridge, C. D. Withers, A. M. Gardner, R. J. Plowright, and T. G. Wright, J. Chem. Phys. JCPSA6 0021-9606 130, 194305 (2009). 10.1063/1.3132543
4. A. M. Gardner, C. D. Withers, T. G. Wright, K. I. Kaplan, C. Y. N. Chapman, L. A. Viehland, E. P. F. Lee, and W. H. Breckenridge, J. Chem. Phys. JCPSA6 0021-9606 132, 054302 (2010). 10.1063/1.3297891
5. A. M. Gardner, C. D. Withers, J. B. Graneek, T. G. Wright, L. A. Viehland, and W. H. Breckenridge, J. Phys. Chem. A JPCAFH 1089-5639 114, 7631 (2010). 10.1021/jp103836t
6. W. H. Breckenridge, V. L. Ayles, and T. G. Wright, J. Phys. Chem. A JPCAFH 1089-5639 112, 4209 (2008), and references therein. 10.1021/jp711886a (Pubitemid 351704614)
7. J. M. Gardner and M. I. Lester, Chem. Phys. Lett. CHPLBC 0009-2614 137, 301 (1987). 10.1016/0009-2614(87)80888-6
8. M. J. McQuaid, J. L. Gole, and M. C. Heaven, J. Chem. Phys. JCPSA6 0021-9606 92, 2733 (1990). 10.1063/1.457918
9. S. A. Heidecke, Z. Fu, J. R. Colt, and M. D. Morse, J. Chem. Phys. JCPSA6 0021-9606 97, 1692 (1992). 10.1063/1.463157
10. Z. Fu, S. Massick, J. G. Kaup, O. Benoist d'Azy, and W. H. Breckenridge, J. Chem. Phys. JCPSA6 0021-9606 97, 1683 (1992). 10.1063/1.463156
11. K. F. Willey, C. S. Yeh, and M. A. Duncan, Chem. Phys. Lett. CHPLBC 0009-2614 211, 156 (1993). 10.1016/0009-2614(93)80065-W
12. J. Lei and P. J. Dagdigian, Chem. Phys. Lett. CHPLBC 0009-2614 304, 317 (1999). 10.1016/S0009-2614(99)00326-7
13. X. Yang and P. J. Dagdigian, J. Chem. Phys. JCPSA6 0021-9606 108, 3522 (1998). 10.1063/1.475749
14. X. Tan and P. J. Dagdigian, J. Phys. Chem. A JPCAFH 1089-5639 105, 11009 (2001). 10.1021/jp0123987 (Pubitemid 35378588)
15. J. M. Hughes and E. I. von Nagy-Felsobuki, Eur. Phys. J. D EPJDF6 1434-6060 6, 185 (1999). 10.1007/s100530050300
16. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 100, 2975 (1994). 10.1063/1.466439
17. T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 90, 1007 (1989). 10.1063/1.456153
18. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 98, 1358 (1993). 10.1063/1.464303
19. K. E. Yousaf and K. A. Peterson (in preparation).
20. K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 117, 10548 (2002). 10.1063/1.1520138
21. C. Hampel, K. Peterson, and H. J. Werner, Chem. Phys. Lett. CHPLBC 0009-2614 190, 1 (1992). 10.1016/0009-2614(92)86093-W
22. MOLPRO, a package of ab initio programs written by H. -J. Werner and P. J. Knowles with contributions from J. Almlöf, R. D. Amos, A. Berning
23. A. Halkier, T. Helgaker, P. Jorgensen, W. Klopper, and J. Olsen, Chem. Phys. Lett. CHPLBC 0009-2614 302, 437 (1999). 10.1016/S0009-2614(99)00179-7
24. A. Halkier, T. Helgaker, P. Jorgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. CHPLBC 0009-2614 286, 243 (1998). 10.1016/S0009-2614(98)00111-0
25. R. J. LeRoy, LEVEL 7.2-A computer program for solving the radial Schrödinger equation for bound and quasibound levels and calculating various values and matrix elements; University of Waterloo Chemical Physics Research Program Report No. CP-555R, 2000.
26. L. A. Viehland and Y. Chang, Comput. Phys. Commun. CPHCBZ 0010-4655 181, 1687 (2010).
27. L. A. Viehland, Chem. Phys. CMPHC2 0301-0104 70, 149 (1982). 10.1016/0301-0104(82)85115-X
28. L. A. Viehland, Chem. Phys. CMPHC2 0301-0104 85, 291 (1984). 10.1016/0301-0104(84)85040-5
29. L. A. Viehland, Comput. Phys. Commun. CPHCBZ 0010-4655 142, 7 (2001). 10.1016/S0010-4655(01)00302-2 (Pubitemid 33142478)
30. D. M. Danailov, L. A. Viehland, R. Johnsen, T. G. Wright, and A. S. Dickinson, J. Chem. Phys. JCPSA6 0021-9606 128, 134302 (2008). 10.1063/1.2898523 (Pubitemid 351503038)
31. Changes have recently been made in procedures for accessing this database. Instructions and a new password will be provided upon request to viehland@chatham.edu.
32. See supplementary material at http://dx.doi.org/10.1063/1.3494602 E-JCPSA6-133-048037 for the interaction potentials, which are given fully as separate files. These are calculated, as noted in the text, and consist of a series of interaction energies (Eh) calculated at a wide range of internuclear separations (Å). In addition, the equivalent of Table is given for the Al+ -RG complexes, for results obtained from the quadruple- and quintuple- basis sets, labeled Tables S1 and S2, respectively.
33. P. Soldán, E. P. F. Lee, and T. G. Wright, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 3, 4661 (2001). 10.1039/b105433n (Pubitemid 33042779)
34. A. M. Gardner, R. J. Plowright, M. J. Watkins, T. G. Wright, and W. H. Breckenridge, J. Chem. Phys. JCPSA6 0021-9606 132, 184301 (2010). 10.1063/1.3386239
35. J. S. Winn, Acc. Chem. Res. ACHRE4 0001-4842 14, 341 (1981). 10.1021/ar00071a003
36. G. B. B. Sutherland, Proc. Indian Acad. Sci., Sect. A PISAA7 0370-0089 8, 341 (1938).
37. R. -H. Xie and J. Gong, Phys. Rev. Lett. PRLTAO 0031-9007 95, 263202 (2005). 10.1103/PhysRevLett.95.263202 (Pubitemid 43061543)
38. R. -H. Xie and J. Gong, Phys. Rev. Lett. PRLTAO 0031-9007 96, 243201 (2006). 10.1103/PhysRevLett.96.243201 (Pubitemid 43927096)
39. See, for example, D. E. Bergeron, A. Musgrave, R. T. Gammon, V. L. Ayles, J. A. E. Silber, T. G. Wright, B. Wen, and H. Meyer, J. Chem. Phys. JCPSA6 0021-9606 124, 214302 (2006). 10.1063/1.2198200 (Pubitemid 43877804)
40. See, for example, M. C. R. Cockett, D. A. Beattie, R. J. Donovan, and K. P. Lawley, Chem. Phys. Lett. CHPLBC 0009-2614 259, 554 (1996). 10.1016/0009-2614(96)00730-0
41. S. Massick and W. H. Breckenridge, J. Chem. Phys. JCPSA6 0021-9606 106, 2171 (1997). 10.1063/1.473673
42. W. H. Breckenridge, C. Jouvet, and B. Soep, in Advances in Metal and Semiconductor Clusters, edited by, M. Duncan, (JAI, Greenwich, 1995), Vol. 3.
43. X. Yang, I. Gerasimov, and P. J. Dagdigian, Chem. Phys. CMPHC2 0301-0104 239, 207 (1998). 10.1016/S0301-0104(98)00272-9
44. M. F. Jarrold and J. E. Brewer, J. Chem. Phys. JCPSA6 0021-9606 98, 2399 (1993). 10.1063/1.464167
45. M. F. Jarrold and J. E. Bower, J. Chem. Phys. JCPSA6 0021-9606 97, 1746 (1993). 10.1021/j100111a007
46. P. Weis, Int. J. Mass. Spectrom. IMSPF8 1387-3806 245, 1 (2005). 10.1016/j.ijms.2005.06.005 (Pubitemid 41319728)
47. T. G. Wright, E. P. F. Lee, and L. A. Viehland, Chem. Phys. Lett. CHPLBC 0009-2614 467, 66 (2008). 10.1016/j.cplett.2008.11.028
48. T. G. Wright and E. P. F. Lee, Chem. Phys. Lett. CHPLBC 0009-2614 383, 1 (2004). 10.1016/j.cplett.2003.10.127
49. T. G. Wright, E. P. F. Lee, M. Hotokka, and P. Pyykkö, Chem. Phys. Lett. CHPLBC 0009-2614 392, 281 (2004). 10.1016/j.cplett.2004.05.065