Ab Initio studies of the interaction potential for the Xe-NO(X 2Π∏) van der Waals complex: Bound states and fully quantum and quasi-classical scattering

Journal of Chemical Physics

Volumn 137, Issue 1, 2012, Pages

  Kos, J ^a,b   Aoiz, F J ^b   Menendez M ^b   Brouard, M ^c   Chadwick, H ^c   Eyles, C J ^c  

^a University of Maryland   (United States)

^b UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

^c UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO STUDY; ADIABATIC POTENTIAL ENERGY SURFACE; BOND FUNCTIONS; BOUND STATE; CLOSE COUPLING CALCULATION; COLLINEAR GEOMETRY; COLLISION ENERGIES; COUPLED-CLUSTER METHODS; DIFFERENTIAL CROSS SECTION; DISPERSION COEFFICIENT; DISPERSION INTERACTION; EFFECTIVE CORE POTENTIAL; EXPERIMENTAL VALUES; GLOBAL MINIMA; GROUND ELECTRONIC STATE; GROUND-STATE ENERGIES; INTERACTION POTENTIALS; LOCAL MINIMUMS; NON-ITERATIVE; QUANTUM NUMBERS; QUASI-CLASSICAL TRAJECTORY METHOD; SCALAR-RELATIVISTIC EFFECTS; SCATTERING CALCULATIONS; T-SHAPED GEOMETRY; THEORETICAL RESULT; TRIPLE EXCITATION; VAN DER WAALS; VAN DER WAALS COMPLEX; WELL DEPTH;

ATMOSPHERIC MOVEMENTS; ATOMS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SCATTERING; VAN DER WAALS FORCES;

CALCULATIONS;

EID: 84863690993     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4731286     Document Type: Article

References (52)

1. J. D. Bradshaw, M. O. Rodgers, and D. D. Davis, Appl. Opt. 21, 2493 (1982). 10.1364/AO.21.002493
2. H. Zacharias, J. B. Halpern, and K. H. Welge, Chem. Phys. Lett. 43, 41 (1976). 10.1016/0009-2614(76)80752-X
3. M. Hippler and J. Pfab, Chem. Phys. Lett. 243, 500 (1995). 10.1016/0009-2614(95)00870-A
4. H. Joswig, P. Andresen, and R. Schinke, J. Chem. Phys. 85, 1904 (1986). 10.1063/1.451134
5. H. Meyer, J. Chem. Phys. 102, 3151 (1995). 10.1063/1.468626
6. M. S. Westley, K. T. Lorenz, D. W. Chandler, and P. L. Houston, J. Chem. Phys. 114, 2669 (2001). 10.1063/1.1338528 (Pubitemid 32873883)
7. A. Gijsbertsen, H. Linnartz, G. Rus, A. E. Wiskerke, S. Stolte, D. W. Chandler, and K. Kos, J. Chem. Phys. 123, 224305 (2005). 10.1063/1.2126969 (Pubitemid 41816311)
8. C. J. Eyles, M. Brouard, C.-H. Yang, J. Kos, F. J. Aoiz, A. Gijsbertsen, A. E. Wiskerke, and S. Stolte, Nat. Chem. 3, 597 (2012). 10.1038/nchem.1071
9. C. J. Eyles, M. Brouard, H. Chadwick, B. Hornung, B. Nichols, C.-H. Yang, J. Kos, F. J. Aoiz, A. Gijsbertsen, A. E. Wiskerke, and S. Stolte, Phys. Chem. Chem. Phys. 14, 5403 (2012). 10.1039/c2cp23258h
10. J. Kos, G. Chaasiski, M. T. Berry, R. Bukowski, and S. M. Cybulski, J. Chem. Phys. 112, 2195 (2000). 10.1063/1.480785
11. J. Kos, M. H. Alexander, R. Hernández-Lamoneda, and T. G. Wright, J. Chem. Phys. 129, 244303 (2008). 10.1063/1.3040074
12. Y. Sumiyoshi and Y. Endo, J. Phys. Chem. A 114, 4798 (2010). 10.1021/jp909389q
13. J. Kos, M. H. Alexander, and H. Meyer, New 3d potential for ne-no(x) van der waals system: Bound states and differential cross sections. (unpublished).
14. M. H. Alexander, J. Chem. Phys. 111, 7426 (1999). 10.1063/1.480066
15. M. Alexander, J. Chem. Phys. 111, 7435 (1999). 10.1063/1.480067
16. J. C. Castro-Palacios, J. Rubayo-Soneira, K. Ishii, and K. Yamashita, J. Chem. Phys. 126, 134315 (2007). 10.1063/1.2715947 (Pubitemid 46550248)
17. B. Wen, H. Meyer, J. Kos, and M. H. Alexander, J. Phys. Chem. A 113, 7366 (2009). 10.1021/jp811513j
18. R. Schinke, H.-J. Korsch, and D. Poppe, J. Chem. Phys. 77, 6005 (1982). 10.1063/1.443844
19. H. R. Mayne and M. Keil, J. Phys. Chem. 88, 883 (1984). 10.1021/j150649a013
20. F. J. Aoiz, J. E. Verdasco, V. J. Herrero, V. S. Rábanos, and M. H. Alexander, J. Chem. Phys. 119, 5860 (2003). 10.1063/1.1603223
21. C. J. Eyles, M. Brouard, H. Chadwick, F. J. Aoiz, J. Kos, A. Gijsbertsen, X. Zhang, and S. Stolte, Phys. Chem. Chem. Phys. 14, 5420 (2012). 10.1039/c2cp23259f
22. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). 10.1080/00268977000101561
23. H.-J. Werner, P. J. Knowles, F. R. Manby, M. Schütz, MOLPRO, version 2010.1, a package of ab initio programs, 2010, see http://www.molpro.net.
24. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
25. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
26. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
27. F. M. Tao and Y. K. Pan, J. Chem. Phys. 97, 4989 (1992). 10.1063/1.463852
28. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993). 10.1063/1.465990
29. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 112, E3106 (2000). 10.1063/1.480886
30. M. Alexander, Chem. Phys. 92, 337 (1985). 10.1016/0301-0104(85)85029-1
31. A. R. Edmonds, Angular Momentum in Qunatum Mechanics (Princeton University Press, Pircenton, NJ, 1974).
32. R. N. Zare, Angular Momentum (Wiley, New York, 1988).
33. M. Alexander, J. Chem. Phys. 76, 5974 (1982). 10.1063/1.442951
34. A. D. Esposti and H.-J. Werner, J. Chem. Phys. 93, 3351 (1990). 10.1063/1.458816
35. G. C. Nielson, G. A. Parker, and R. T. Pack, J. Chem. Phys. 64, 2055 (1976). 10.1063/1.432428
36. HIBRIDON, a package of programs for the time-independent quantum treatment of inelastic collisions and photodissociation written by M. H. Alexander, D. E. Manolopoulos, H.-J. Werner, B. Follmeg, and P. J. Dagdigian, with contributions from D. Lemoine, P. Vohralik, G. Corey, R. Johnson, T. Orlikwoski, A. Berning, A. Degli-Esposti, C. Rist, B. Pouilly, J. Klos, Q. Ma, G. van der Sanden, M. Yang, F. de Weerd, S. Gregurick, and F. Lique, College Park, MD, 2011, see http://www2.chem.umd.edu/groups/alexander/hibridon/hib43.
37. I. P. Hamilton and J. C. Light, J. Chem. Phys. 84, 306 (1986). 10.1063/1.450139
38. S. D. Gamblin, S. E. Daire, J. Lozeille, and T. G. Wright, Chem. Phys. Lett. 325, 232 (2000). 10.1016/S0009-2614(00)00660-6
39. H. Meyer, J. Kos, and M. H. Alexander, The new IR spectrum of NO(X)-Xe: A joint experimental-theoretical investigation., J. Chem. Phys. (to be published).
40. F. J. Aoiz, J. E. Verdasco, M. Brouard, J. Kos, S. Marinakis, and S. Stolte, J. Phys. Chem. A 113, 14636 (2009). 10.1021/jp9043732
41. R. A. LaBudde and R. B. Bernstein, J. Chem. Phys. 55, 5499 (1971). 10.1063/1.1675716
42. F. J. Aoiz, V. Sáez-Rabanos, B. Martínez-Haya, and T. González-Lezana, J. Chem. Phys. 123, 094101 (2005). 10.1063/1.2009739 (Pubitemid 41329929)
43. M. Alagia, N. Balucani, and L. Cartechini, Phys. Chem. Chem. Phys. 2, 599 (2000). 10.1039/a908829f
44. A. M. Arthurs and A. Dalgarno, Proc. R. Soc. London, Ser. A 256, 540 (1960). 10.1098/rspa.1960.0125
45. D. E. Manolopoulos, J. Chem. Phys. 85, 6425 (1986). 10.1063/1.451472
46. M. H. Alexander and D. E. Manolopoulos, J. Chem. Phys. 86, 2044 (1987). 10.1063/1.452154
47. C. W. McCurdy and W. H. Miller, J. Chem. Phys. 67, 463 (1977). 10.1063/1.434890
48. J. J. C. Barrett, H. R. Mayne, and M. Keil, J. Chem. Phys. 100, 304 (1994). 10.1063/1.466999
49. L. J. Rawluk, M. Keil, M. Alexander, H. R. Mayne, and J. J. V. Barrett, Chem. Phys. Lett. 202, 291 (1993). 10.1016/0009-2614(93)85280-2
50. L. González-Sánchez, J. Aldegunde, P. G. Jambrina, and F. J. Aoiz, J. Chem. Phys. 135, 064301 (2011). 10.1063/1.3618721
51. J. Aldegunde, F. J. Aoiz, L. González-Sánchez, P. G. Jambrina, M. P. de Miranda, and V. Sáez-Rábanos, Phys. Chem. Chem. Phys. 14, 2911 (2012). 10.1039/c2cp23252a
52. J. Kos, F. J. Aoiz, J. E. Verdasco, M. Brouard, S. Marinakis, and S. Stolte, J. Chem. Phys. 127, 031102 (2007). 10.1063/1.2756826 (Pubitemid 47120704)