Calculation of Overtone O-H Stretching Bands and Intensities of the Water Trimer

Journal of Physical Chemistry A

Volumn 113, Issue 32, 2009, Pages 9124-9132

  Salmi, Teemu ^a   Kjaergaard, Henrik G ^b   Halonen, Lauri ^a  

^a UNIVERSITY OF HELSINKI   (Finland)

^b UNIVERSITY OF OTAGO   (New Zealand)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; BENDING ANGLE; BORN-OPPENHEIMER APPROXIMATION; CCSD; COUNTERPOISE CORRECTION; COUPLED-CLUSTER METHODS; EIGENVALUES; FINITE DIFFERENCE; HIGH FREQUENCY HF; INFRARED DATA; INTERNAL COORDINATES; KINETIC-ENERGY OPERATOR; MATRIX ISOLATION; MONOMER UNITS; O-H STRETCHING BANDS; OVERTONE SPECTRA; PERTURBATIVE TRIPLE EXCITATIONS; VARIATIONAL METHODS; WATER TRIMER;

APPROXIMATION THEORY; EIGENVALUES AND EIGENFUNCTIONS; HAMILTONIANS; METHOD OF MOMENTS; MONOMERS; POTENTIAL ENERGY SURFACES;

POTENTIAL ENERGY;

EID: 68549128688     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp903088a     Document Type: Article

References (60)

1. Keutsch, F. N.; Cruzan, J. D.; Saykally, R. J. Chem. Rev. 2003, 103, 2533.
2. Bentwood, R. M.; Barnes, A. J.; Orville-Thomas, W. J. J. Mol. Spectrosc 1980, 84, 391.
3. Engdahl, A.; Nelander, B. J. Chem. Phys. 1987, 86, 4831.
4. Perchard, J. P. Chem. Phys. 2001, 273, 217.
5. Perchard, J. P. Chem. Phys. 2001, 266, 109.
6. Engdahl, A.; Nelander, B. J. Mol. Struct. 1989, 193, 101.
7. (a) Ayers, P. G.; Pullin, A. D. E. Spectrochim. Acta 1975, 32A, 1629.
8. (b) Ayers, P. G.; Pullin, A. D. E. Spectrochim. Acta 1975, 32A, 1641.
9. (c) Ayers, P. G.; Pullin, A. D. E. Spectrochim. Acta 1975, 32A, 1689.
10. (d) Ayers, P. G.; Pullin, A. D. E. Spectrochim. Acta 1975, 32A, 1695.
11. Ceponkus, J.; Uvdal, P.; Nelander, B. J. Phys. Chem. A 2008, 112, 3921.
12. Ohno, K.; Okimura, M.; Akai, N.; Katsumoto, Y. Phys. Chem. Chem. Phys. 2005, 7, 3005.
13. Hirabayashi, S.; Yamada, K. M. T. J. Chem. Phys. 2005, 122, 244501.
14. Hirabayashi, S.; Yamada, K. M. T. J. Mol. Struct. 2006, 795, 78.
15. Fröchtenicht, R.; Kaloudis, M.; Koch, M.; Huisken, F. J. Chem. Phys. 1996, 105, 6128.
16. Burnham, C. J.; Xantheas, S. S.; Miller, M. A.; Applegate, B. E.; Miller, R. E. J. Chem. Phys. 2002, 117, 1109.
17. Slipchenko, M. N.; Kuyanov, K. E.; Sartakov, B. G.; Vilesov, A. F. J. Chem. Phys. 2006, 124, 241101.
18. Paul, J. B.; Collier, C. P.; Saykally, R. J.; Scherer, J. J.; O'Keefe, A. J. Phys. Chem. A 1997, 101, 5211.
19. Paul, J. B.; Provencal, R. A.; Petterson, A.; Saykally, R. J. J. Chem. Phys. 1998, 109, 10201.
20. Paul, J. B.; Provencal, R. A.; Chapo, C.; Petterson, A.; Saykally, R. J. J. Phys. Chem. A 1999, 103, 2972.
21. Huisken, F.; Kaloudis, M.; Kulcke, A. J. Chem. Phys. 1996, 104, 17.
22. Pugliano, N.; Saykally, R. J. Science 1992, 257, 1937.
23. Nizkorodov, S. A.; Ziemkiewicz, M.; Nesbitt, D. J.; Knight, A. E. W. J. Chem. Phys. 2005, 122, 194316.
24. Åstrand, P.-O.; Karlström, G.; Engdahl, A.; Nelander, B. J. Chem. Phys. 1995, 102, 3534.
25. Anderson, J. A.; Crager, K.; Fedoroff, L.; Tschumper, G. S. J. Chem. Phys. 2004, 121, 11023.
26. Dunn, M. E.; Evans, T. M.; Kirschner, A.; Shields, G. C. J. Phys. Chem. A 2006, 110, 303.
27. Estrin, D. A.; Paglieri, L.; Corongiu, G.; Clementi, E. J. Phys. Chem. 1996, 100, 8701.
28. Milet, A.; Moszynski, R.; Wormer, P. E. S.; van der Avoird, A. J. Phys. Chem. A 2003, 103, 6811.
29. Schütz, M.; Bürgl, T.; Leutwyler, S.; Bürgl, H. B. J. Chem. Phys. 1993 99 5228.
30. Taketsugu, T.; Wales, D. J. Mol. Phys. 2002, 100, 2793.
31. van der Avoird, A.; Szalewicz, K. J. Chem. Phys. 2008, 128, 014302.
32. Wang, Y.; Carter, S.; Braams, B. J.; Bowman, J. M. J. Chem. Phys. 2008, 128, 071101.
33. Xantheas, S. S.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 8037.
34. Xantheas, S. S.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 99, 8774.
35. Losada, M.; Leutwyler, S. J. Chem. Phys. 2002, 117, 2003.
36. Huang, X.; Braams, B. J.; Bowman, J. M. J. Phys. Chem. A 2006, 110, 445.
37. Low, G. R.; Kjaergaard, H. G. J. Chem. Phys. 1999, 110, 9104.
38. Schofield, D. P.; Kjaergaard, H. G. Phys. Chem. Chem. Phys. 2003, 5, 3100.
39. Schofield, D. P.; Lane, J. R.; Kjaergaard, H. G. J. Phys. Chem. A 2007, 111, 567.
40. 6 parameters are constrained to zero in all variational calculations.
41. Kjaergaard, H. G.; Garden, A. L.; Chaban, G. M.; Gerber, R. B.; Matthews, D. A.; Stanton, J. F. J. Phys. Chem. A 2008, 112, 4324.
42. Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M. et al. MOLPRO, version 2006.1, a package of ab initio programs; 2006, see http://www.molpro.net.
43. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
44. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
45. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
46. Valiron, P.; Mayer, I. Chem. Phys. Lett. 1997, 275, 46.
47. Morse, P. M. Phys. Rev. 1929, 34, 57.
48. Rajamäki, T.; Noga, J.; Valiron, P.; Halonen, L. Mol. Phys. 2004, 102, 2259.
49. Rajamäki, T.; Kállay, M.; Noga, J.; Valiron, P.; Halonen, L. Mol. Phys. 2004, 102, 2297.
50. Wilson, E. B.; Decius, J. C.; Cross, P. C. Molecular Vibrations; Dover: New York, 1980.
51. Atkins, P. V. Molecular Quantum Mechanics, 2nd ed.; Oxford University Press: Oxford, 1983.
52. Kobayashi, R.; Koch, H.; Jørgensen, P.; Lee, T. J. Chem. Phys. Lett. 1993, 211, 94.
53. Lane, J. R.; Kjaergaard, H. G.; Plath, K. L.; Vaida, V. J. Phys. Chem. A 2007, 111, 5434.
54. Kjaergaard, H. G.; Low, G. R.; Robinson, T. W.; Howard, D. L. J. Phys. Chem. A 2002, 106, 8955.
55. Eckart, C. Phys. Rev. 1935, 47, 552.
56. Le Sueur, C. R.; Miller, S.; Tennyson, J.; Sutcliffe, B. T. Mol. Phys. 1992, 76, 1147.
57. Lawton, R. T.; Child, M. S. Mol. Phys. 1980, 40, 773.
58. Herzberg, G. Molecular Spectra and Molecular Structure II, 1st ed.; Van Nostrand Reinhold Co.: New York, 1945.
59. Child, M. S.; Halonen, L. Adv. Chem. Phys. 1984, 57, 1.
60. Halonen, L. Adv. Chem. Phys. 1998, 104, 41.