Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2 - H2

Journal of Chemical Physics

Volumn 132, Issue 21, 2010, Pages

  Li, Hui ^a   Roy, Pierre Nicholas ^a   Le Roy, Robert J ^a  

^a UNIVERSITY OF WATERLOO   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO POTENTIAL ENERGY SURFACE; EXPERIMENTAL VALUES; INFRARED BANDS; INFRARED DATA; INFRARED SPECTRUM; INFRARED TRANSITION; INTERACTION ENERGIES; LEAST SQUARE; POTENTIAL FUNCTION; ROOT MEAN SQUARES;

POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

INFRARED SPECTROSCOPY;

CARBON DIOXIDE; HYDROGEN;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; INFRARED SPECTROPHOTOMETRY; QUANTUM THEORY; SURFACE PROPERTY; VIBRATION;

CARBON DIOXIDE; COMPUTER SIMULATION; HYDROGEN; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; SURFACE PROPERTIES; VIBRATION;

EID: 77953554818     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3428619     Document Type: Article

References (61)

1. S. Grebenev, B. Sartakov, J. P. Toennies, and A. F. Vilesov, Science SCIEAS 0036-8075 289, 1532 (2000). 10.1126/science.289.5484.1532
2. V. L. Ginzburg and A. A. Sobyanin, JETP Lett. JTPLA2 0021-3640 15, 242 (1972).
3. J. Tang and A. R. W. McKellar, J. Chem. Phys. JCPSA6 0021-9606 119, 754 (2003). 10.1063/1.1578473
4. Y. Xu and W. Jäger, J. Chem. Phys. JCPSA6 0021-9606 119, 5457 (2003). 10.1063/1.1598953
5. J. Tang and A. R. W. McKellar, J. Chem. Phys. JCPSA6 0021-9606 119, 5467 (2003). 10.1063/1.1598954
6. J. Tang, A. R. W. McKellar, F. Mezzacapo, and S. Moroni, Phys. Rev. Lett. PRLTAO 0031-9007 92, 145503 (2004). 10.1103/PhysRevLett.92.145503
7. J. Tang and A. R. W. McKellar, J. Chem. Phys. JCPSA6 0021-9606 121, 181 (2004). 10.1063/1.1758701
8. A. R. W. McKellar, J. Chem. Phys. JCPSA6 0021-9606 127, 044315 (2007). 10.1063/1.2756537 (Pubitemid 47192056)
9. A. R. W. McKellar, Y. Xu, and W. Jäger, J. Phys. Chem. A JPCAFH 1089-5639 111, 7329 (2007). 10.1021/jp070618w (Pubitemid 47280474)
10. A. R. W. McKellar, J. Chem. Phys. JCPSA6 0021-9606 128, 044308 (2008). 10.1063/1.2822903 (Pubitemid 351191606)
11. L. A. Surin, A. V. Potapov, B. S. Dumesh, S. Schlemmer, Y. Xu, P. L. Raston, and W. Jäger, Phys. Rev. Lett. PRLTAO 0031-9007 101, 233401 (2008). 10.1103/PhysRevLett.101.233401
12. D. T. Moore and R. E. Miller, J. Chem. Phys. JCPSA6 0021-9606 119, 4713 (2003). 10.1063/1.1590639
13. D. T. Moore and R. E. Miller, J. Phys. Chem. A JPCAFH 1089-5639 108, 1930 (2004). 10.1021/jp0310403
14. S. Moroni, M. Botti, S. De Palo, and A. R. W. McKellar, J. Chem. Phys. JCPSA6 0021-9606 122, 094314 (2005). 10.1063/1.1854633 (Pubitemid 41042142)
15. J. Tang and A. R. W. McKellar, J. Chem. Phys. JCPSA6 0021-9606 121, 3087 (2004). 10.1063/1.1774158
16. J. Tang and A. R. W. McKellar, J. Chem. Phys. JCPSA6 0021-9606 123, 114314 (2005). 10.1063/1.2032989 (Pubitemid 41377071)
17. S. Paolini, S. Fantoni, S. Moroni, and S. Baroni, J. Chem. Phys. JCPSA6 0021-9606 123, 114306 (2005). 10.1063/1.2032969 (Pubitemid 41377063)
18. H. Li, N. Blinov, P. -N. Roy, and R. J. Le Roy, J. Chem. Phys. JCPSA6 0021-9606 130, 144305 (2009). 10.1063/1.3109897
19. A. R. W. McKellar, J. Chem. Phys. JCPSA6 0021-9606 122, 174313 (2005). 10.1063/1.1888577 (Pubitemid 40665976)
20. L. Wang, M. H. Yang, A. R. W. McKellar, and D. H. Zhang, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 9, 131 (2007). 10.1039/b614849b
21. H. Ran, Y. Zhou, and D. Q. Xie, J. Chem. Phys. JCPSA6 0021-9606 126, 204304 (2007). 10.1063/1.2735612 (Pubitemid 46872170)
22. R. J. Le Roy, Y. Huang, and C. Jary, J. Chem. Phys. JCPSA6 0021-9606 125, 164310 (2006). 10.1063/1.2354502 (Pubitemid 44658358)
23. R. J. Le Roy and R. D. E. Henderson, Mol. Phys. MOPHAM 0026-8976 105, 663 (2007). 10.1080/00268970701241656 (Pubitemid 46781396)
24. H. Li and R. J. Le Roy, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10, 4128 (2008). 10.1039/b800718g
25. R. J. Le Roy and J. M. Hutson, J. Chem. Phys. JCPSA6 0021-9606 86, 837 (1987). 10.1063/1.452284
26. G. Guelachvili, J. Mol. Spectrosc. JMOSA3 0022-2852 79, 72 (1980). 10.1016/0022-2852(80)90293-3
27. Y. Z. Zhou, D. Q. Xie, and D. H. Zhang, J. Chem. Phys. JCPSA6 0021-9606 124, 144317 (2006). 10.1063/1.2189227
28. K. Raghavachari, J. A. P. G. W. Trucks, and M. Head-Gordon, Chem. Phys. Lett. CHPLBC 0009-2614 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
29. D. E. Woon and T. H. Dunning, J. Chem. Phys. JCPSA6 0021-9606 98, 1358 (1993). 10.1063/1.464303
30. F. M. Tao and Y. K. Pan, Mol. Phys. MOPHAM 0026-8976 81, 507 (1994). 10.1080/00268979400100331
31. T. B. Pedersen, B. Fernandez, H. Koch, and J. Makarewicz, J. Chem. Phys. JCPSA6 0021-9606 115, 8431 (2001). 10.1063/1.1398102 (Pubitemid 33084384)
32. S. F. Boys and F. Bernardi, Mol. Phys. MOPHAM 0026-8976 19, 553 (1970). 10.1080/00268977000101561
33. MOLPRO, a package of ab initio programs designed by H. J. Werner and P. J. Knowles, R. D. Amos, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, A. W. Lloyd, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schutz, H. Stoll, and T. Thoorsteinsso.
34. 2.
35. A. van der Avoird, P. E. S. Wormer, and R. Moszynski, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 94, 1931 (1994). 10.1021/cr00031a009
36. J. Z. H. Zhang, J. Dai, and W. Zhu, J. Phys. Chem. A JPCAFH 1089-5639 101, 2746 (1997). 10.1021/jp9620734
37. S. Y. Lin and H. Guo, J. Chem. Phys. JCPSA6 0021-9606 117, 5183 (2002). 10.1063/1.1500731
38. G. Audi, A. H. Wapstra, and C. Thibault, Nucl. Phys. A. 729, 337 (2003). 10.1016/j.nuclphysa.2003.11.003 0375-9474 (Pubitemid 37495859)
39. F. Gatti, C. Lung, M. Menou, Y. Justum, A. Nauts, and X. Chapuisat, J. Chem. Phys. JCPSA6 0021-9606 108, 8804 (1998). 10.1063/1.476327
40. M. Mladeovic, J. Chem. Phys. JCPSA6 0021-9606 112, 1070 (2000). 10.1063/1.480662
41. X. -G. Wang and T. Carrington, Jr., J. Tang, and A. R. W. McKellar, J. Chem. Phys. JCPSA6 0021-9606 123, 034301 (2005). 10.1063/1.1924408 (Pubitemid 41117890)
42. H. -G. Yu, Chem. Phys. Lett. CHPLBC 0009-2614 365, 189 (2002).
43. J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. JCPSA6 0021-9606 82, 1400 (1985). 10.1063/1.448462
44. R. N. Zare, Angular Momentum (Wiley, New York, 1988).
45. C. Lanczos, J. Res. Natl. Bur. Stand. JRNBAG 0160-1741 45, 255 (1950).
46. R. J. Le Roy, N. Dattani, J. A. Coxon, A. J. Ross, P. Crozet, and C. Linton, J. Chem. Phys. JCPSA6 0021-9606 131, 204309 (2009). 10.1063/1.3264688
47. P. Jankowski and K. Szalewicz, J. Chem. Phys. JCPSA6 0021-9606 108, 3554 (1998). 10.1063/1.475347
48. D. M. Brink and G. R. Satchler, Angular Momentum (Clarendon, Oxford, 1975).
49. A. J. Stone, The Theory of Intermolecular Forces (Clarendon, Oxford, 1996).
50. D. Lawson and J. F. Harrison, J. Phys. Chem. A JPCAFH 1089-5639 101, 4781 (1997). 10.1021/jp9703420
51. A. Haskopoulos and G. Maroulis, Chem. Phys. Lett. CHPLBC 0009-2614 417, 235 (2006). 10.1016/j.cplett.2005.10.023 (Pubitemid 41817548)
52. B. L. Jhanwar and W. J. Meath, Chem. Phys. CMPHC2 0301-0104 67, 185 (1982). 10.1016/0301-0104(82)85033-7
53. R. Bukowski, J. Sadlej, B. Jeziorski, P. Jankowski, K. Szalewicz, S. A. Kucharski, H. L. Williams, and B. M. Rice, J. Chem. Phys. JCPSA6 0021-9606 110, 3785 (1999). 10.1063/1.479108
54. F. Visser, P. E. S. Wormer, and W. P. J. H. Jacobs, J. Chem. Phys. JCPSA6 0021-9606 82, 3753 (1985). 10.1063/1.448912
55. A. D. Buckingham, in Intermolecular Forces, edited by, J. O. Hirschfelder, (Interscience, New York, 1967), Vol. 12, Chap., pp. 107-142.
56. D. M. Bishop and L. M. Cheung, J. Chem. Phys. JCPSA6 0021-9606 72, 5125 (1980). 10.1063/1.439745
57. R. J. Le Roy, " betaFIT 2.0: A computer program to fit potential function points to selected analytic functions.," University of Waterloo Chemical Physics Research Report No. CP-665, 2009, see http://leroy.uwaterloo. ca/programs/.
58. R. J. Le Roy, J. Mol. Spectrosc. JMOSA3 0022-2852 191, 223 (1998). 10.1006/jmsp.1998.7646
59. H. Wei, R. J. Le Roy, R. Wheatley, and W. J. Meath, J. Chem. Phys. JCPSA6 0021-9606 122, 084321 (2005). 10.1063/1.1850462 (Pubitemid 41047481)
60. K. Patkowski, W. Cencek, P. Jankowski, K. Szalewicz, J. B. Mehl, G. Garberoglio, and A. H. Harvey, J. Chem. Phys. JCPSA6 0021-9606 129, 094304 (2008). 10.1063/1.2975220
61. 3) = (0,0,0) to (0,0,1) led to significant improvements in the predicted vibrational frequency shifts for that system. (Ref.).