Theoretical studies of potential energy surface and rotational spectra of Xe- H2O van der Waals complex

Journal of Chemical Physics

Volumn 129, Issue 17, 2008, Pages

  Wang, Lin ^a,b   Yang, Minghui ^a  

^a Wuhan National Laboratory for Optoelectronics   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN; MECHANISMS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SPECTROSCOPIC ANALYSIS; VAN DER WAALS FORCES; XENON;

AB INITIO; AB INITIO ENERGIES; BASIS SETS; BOND FUNCTIONS; BOUND STATES; CCSD; FIRST EXCITED STATES; GLOBAL MINIMUMS; INTERMOLECULAR DISTANCES; INTERMOLECULAR POTENTIAL ENERGY SURFACES; ISOTOPIC SHIFTS; NUCLEAR QUADRUPOLE COUPLING CONSTANTS; O COMPLEXES; ROTATIONAL TRANSITION FREQUENCIES; SPECTROSCOPIC STUDIES; STRUCTURE PARAMETERS; VAN DER WAALS COMPLEXES; WATER MOLECULES; WAVEFUNCTIONS; WELL DEPTHS;

POTENTIAL ENERGY;

EID: 55849083499     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3005645     Document Type: Article

References (65)

1. J. L. Bonardet, J. Fraissard, A. Dedeon, and M. A. Springuel-Huet, Catal. Rev.-Sci. Eng. 41, 115 (1999).
2. M. Gerken, G. J. Schrobilgen, Coord. Chem. Rev. 197, 335 (2000).
3. J. H. Yang, L. A. Clark, G. J. Ray, Y. J. Kim, H. Du, and R. Q. Snurr, J. Phys. Chem. B 105, 4698 (2001).
4. A. Labouriau, G. Panjabi, B. Enderle, T. Pietrass, B. C. Gates, W. L. Earl, and K. C. Ott, J. Am. Chem. Soc. 121, 7674 (1999).
5. G. Navon, Y. Q. Song, T. Room, S. Appelt, R. E. Taylor, and A. Pines, Science 271, 1848 (1996).
6. A. Bifone, Y. Q. Song, R. Seydoux, R. E. Taylor, B. M. Goodson, T. Pietrass, T. F. Budinger, G. Navon, and A. Pines, Proc. Natl. Acad. Sci. U.S.A. 93, 12932 (1996).
7. A. Bagno and G. Saielli, Chem.-Eur. J. 9, 1486 (2003).
8. D. N. Sears and C. J. Jameson, J. Chem. Phys. 121, 2151 (2004).
9. M. Hanni, P. Lantto, N. Runeberg, J. Jokissari, and J. Vaara, J. Chem. Phys. 121, 5908 (2004).
10. C. J. Jameson, D. N. Sears, and A. C. de Dios, J. Chem. Phys. 118, 2575 (2003).
11. W. Jager, Y. Xu, and M. C. L. Gerry, J. Chem. Phys. 99, 919 (1993).
12. K. T. Tang and J. P. Toennies, J. Chem. Phys. 118, 4976 (2003).
13. E. J. Campbell, L. W. Buxton, M. R. Keenan, and W. H. Flygare, Phys. Rev. A 24, 812 (1981).
14. F. A. Baiocchi, T. A. Dixon, C. H. Joyner, and W. Klemperer, J. Chem. Phys. 75, 2041 (1981).
15. a) M. D. Brookes and A. R. W. McKellar, Mol. Phys. 0026-8976 10.1080/002689799163974 97, 127 (1999); b) K. A. Walker and A. R. W. McKellar, J. Mol. Spectrosc. 205, 331 (2001).
16. Z. Q. Wang, M. Y. Gong, Y. Zhang, E. Feng, and Z. F. Cu, J. Chem. Phys. 128, 044309 (2008).
17. J. X. Chen, H. Zhu, D. Q. Xie and G. S. Yan, Acta Chim. Sin. 62, 5 (2004).
18. P. Hobza, O. Bludsky, H. L. Selzle, and E. W. Schlag, J. Chem. Phys. 97, 335 (1992).
19. T. Brupbacher, J. Makarewicz, and A. Bauder, J. Chem. Phys. 101, 9736 (1994).
20. Q. Wen and W. Jäger, J. Chem. Phys. 122, 214310 (2005).
21. Q. Wen and W. Jager, J. Chem. Phys. 124, 014301 (2006).
22. S. Hirabayashi and K. M. T. Yamada, Chem. Phys. Lett. 418, 323 (2005).
23. R. C. Cohen, K. L. Busarow, K. B. Laughlin, G. A. Blake, M. Havenith, Y. T. Lee, and R. J. Saykally, J. Chem. Phys. 89, 4494 (1988).
24. S. Suzuki, R. E. Bumgamer, P. A. Stockman, P. G. Green, and G. A. Blake, J. Chem. Phys. 94, 824 (1991).
25. D. J. Nesbitt and R. Lascola, J. Chem. Phys. 97, 8096 (1992).
26. M. J. Weida and D. J. Nesbitt, J. Chem. Phys. 106, 3078 (1997).
27. D. Verdes and H. Linnartz, Chem. Phys. Lett. 355, 538 (2002).
28. G. T. Fraser, F. J. Lovas, R. D. Suenram, and K. T. Matsumura, J. Mol. Spectrosc. 144, 97 (1990).
29. T. C. Germann and H. S. Gutowsky, J. Chem. Phys. 98, 5235 (1993).
30. J. van Wijngaarden and W. Jager, Mol. Phys. 98, 1575 (2000).
31. R. C. Cohen and R. J. Saykally, J. Chem. Phys. 94, 7991 (1990).
32. R. C. Cohen and R. J. Saykally, J. Chem. Phys. 98, 6007 (1993).
33. F. M. Tao and W. Klemperer, J. Chem. Phys. 101, 1129 (1994).
34. G. Chalasinski, M. M. Szczesniak, and S. Scheiner, J. Chem. Phys. 97, 8181 (1992).
35. Q. Wen and W. Jäger, J. Phys. Chem. A 110, 7560 (2006).
36. D. C. Clary and P. J. Knowles, J. Chem. Phys. 93, 6334 (1990).
37. D. J. Lide, CRC Handbook of Chemistry and Physics, 84th ed. (Boca Raton, FL, 2003).
38. M. Jeziorska, P. Jankowski, K. Szalewicz, and B. Jeziorski, J. Chem. Phys. 113, 2957 (2000).
39. G. S. Yan, M. H. Yang, and D. Q. Xie, J. Chem. Phys. 109, 10284 (1998).
40. E. Y. Feng, Z. Q. Wang, M. Y. Gong, and Z. F. Cui, J. Chem. Phys. 127, 174301 (2007).
41. P. Jankowski, J. Chem. Phys. 0021-9606 10.1063/1.1766293 121, 1655 (2004); P. Jankowski, J. Chem. Phys. 128, 154311 (2008).
42. H. Ran, Y. Z. Zhou, and D. Q. Xie, J. Chem. Phys. 126, 204304 (2007).
43. J. W. Johns, J. Opt. Soc. Am. B 2, 1340 (1985).
44. F. C. De Lucia and P. Helminger, J. Mol. Spectrosc. 70, 263 (1978).
45. R. Lehoucq, D. C. Sorensen, and C. Yang, ARPACK User's Guide: Solution of Large-Scale Eigenvalue Problems with Implicitly Restarted Arnoldi Methods, SIAM, Philadelphia, PA, 1998 (http://www.caam.rice.edu/software/ARPACK).
46. L. Wang, M. H. Yang, A. R. W. McKellar, and D. H. Zhang, Phys. Chem. Chem. Phys. 9, 131 (2007).
47. H. Mclain, Comput. J. 17, 318 (1974).
48. T. Ishida and G. C. Schatz, Chem. Phys. Lett. 314, 369 (1999).
49. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
50. C. Hampel, K. Peterson, and H. J. Werner, Chem. Phys. Lett. 190, 1 (1992).
51. K. A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys. 119, 11113 (2003).
52. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
53. F. M. Tao and Y. K. Pan, J. Chem. Phys. 97, 4989 (1992).
54. S. M. Cybulski and P. R. Toczylowski, J. Chem. Phys. 111, 10520 (1999).
55. H.-J. Wemer, P. J. Knowles, R. D. Amos, MOLPRO, a package of ab initio programs, Version 2002.6.
56. 2O isotopomers. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
57. J. Hutson, J. Chem. Phys. 92, 157 (1990).
58. R. C. Cohen, K. L. Busarow, and K. B. Laughlin, J. Chem. Phys. 92, 169 (1990).
59. H. W. Kroto, Molecular Rotation Spectra (Dover, New York, 1975).
60. S. L. Holmgren, M. Waldman, and W. Klemperer, J. Chem. Phys. 69, 1661 (1978).
61. E. Y. Feng, Z. Q. Wang, M. Y. Gong, and Z. F. Cui, J. Chem. Phys. 127, 174301 (2007).
62. E. J. Campbell, L. W. Buxton, M. R. Keenan, and W. H. Flygare, Phys. Rev. A 24, 812 (1981).
63. T. R. Dyke and J. S. Muenter, J. Chem. Phys. 59, 3125 (1973).
64. J. Verhoeven and A. Dymanus, J. Chem. Phys. 52, 3222 (1970).
65. W. L. Faust and M. N. McDermott, Phys. Rev. 123, 198 (1961).