The effect of large amplitude motions on the transition frequency redshift in hydrogen bonded complexes: A physical picture

Journal of Chemical Physics

Volumn 140, Issue 18, 2014, Pages

  Mackeprang, Kasper ^a   Kjaergaard, Henrik G ^a   Salmi, Teemu ^b   Hänninen, Vesa ^b   Halonen, Lauri ^b  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b UNIVERSITY OF HELSINKI   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; QUANTUM CHEMISTRY;

HYDROGEN-BONDED COMPLEXES; INTERMOLECULAR MODES; INTERMOLECULAR VIBRATIONAL MODES; LARGE-AMPLITUDE MOTION; PERTURBATIVE TREATMENT; TRANSITION FREQUENCIES; TRANSITION WAVENUMBERS; VIBRATIONAL TRANSITIONS;

HYDROGEN BONDS;

EID: 84904792802     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4873420     Document Type: Article

References (57)

1. P. G. Sennikov, S. K. Ignatov, and O. Schrems, ChemPhysChem 6, 392 (2005). 10.1002/cphc.200400405
2. V. Vaida, J. Chem. Phys. 135, 020901 (2011). 10.1063/1.3608919
3. V. Vaida, J. Phys. Chem. A 113, 5 (2009). 10.1021/jp806365r
4. S. Aloisio and J. S. Francisco, Acc. Chem. Res. 33, 825 (2000). 10.1021/ar000097u
5. H. G. Kjaergaard, T. W. Robinson, D. L. Howard, J. S. Daniel, J. E. Headrick, and V. Vaida, J. Phys. Chem. A 107, 10680 (2003). 10.1021/jp035098t
6. J. S. Daniel, S. Solomon, R. W. Sanders, R. W. Portmann, D. C. Miller, and W. Madsen, J. Geophys. Res. D 104, 16785, doi: 10.1029/1999JD900220 (1999).
7. P. Chýlek and D. J. W. Geldart, Geophys. Res. Lett. 24, 2015, doi: 10.1029/97GL01949 (1997).
8. J. S. Daniel, S. Solomon, H. G. Kjaergaard, and D. P. Schofield, Geophys. Res. Lett. 31, L06118, doi: 10.1029/2003GL018914 (2004).
9. V. Vaida, H. G. Kjaergaard, and K. J. Feierabend, Int. Rev. Phys. Chem. 22, 203 (2003). 10.1080/0144235031000075780
10. V. Vaida, J. S. Daniel, H. G. Kjaergaard, L. M. Goss, and A. F. Tuck, Q. J. R. Meteorol. Soc. 127, 1627 (2001). 10.1002/qj.49712757509
11. D. P. Schofield, J. R. Lane, and H. G. Kjaergaard, J. Phys. Chem. A 111, 567 (2007). 10.1021/jp063512u
12. S. Chung and M. Hippler, J. Chem. Phys. 124, 214316 (2006). 10.1063/1.2207617
13. M. Hippler, J. Chem. Phys. 127, 084306 (2007). 10.1063/1.2757176
14. U. Buck and F. Huisken, Chem. Rev. 100, 3863 (2000). 10.1021/cr990054v
15. D. L. Howard and H. G. Kjaergaard, J. Phys. Chem. A 110, 9597 (2006). 10.1021/jp061547o
16. L. Du and H. G. Kjaergaard, J. Phys. Chem. A 115, 12097 (2011). 10.1021/jp206762j
17. L. Du, J. R. Lane, and H. G. Kjaergaard, J. Chem. Phys. 136, 184305 (2012). 10.1063/1.4707707
18. L. Du, K. Mackeprang, and H. G. Kjaergaard, Phys. Chem. Chem. Phys. 15, 10194 (2013). 10.1039/c3cp50243k
19. J. B. Paul, R. A. Provencal, C. Chapo, K. Roth, R. Casaes, and R. J. Saykally, J. Phys. Chem. A 103, 2972 (1999). 10.1021/jp984618v
20. Z. S. Huang and R. E. Miller, J. Chem. Phys. 91, 6613 (1989). 10.1063/1.457380
21. S. A. Nizkorodov, M. Ziemkiewicz, D. J. Nesbitt, and A. E. W. Knight, J. Chem. Phys. 122, 194316 (2005). 10.1063/1.1899157
22. I. V. Ptashnik, K. M. Smith, K. P. Shine, and D. A. Newnham, Q. J. R. Meteorol. Soc. 130, 2391 (2004). 10.1256/qj.03.178
23. Y. Bouteiller, B. Tremblay, and J. Perchard, Chem. Phys. 386, 29 (2011). 10.1016/j.chemphys.2011.05.014
24. Y. Bouteiller and J. Perchard, Chem. Phys. 305, 1 (2004). 10.1016/j.chemphys.2004.06.028
25. K. Kuyanov-Prozument, M. Y. Choi, and A. F. Vilesov, J. Chem. Phys. 132, 014304 (2010). 10.1063/1.3276459
26. G. R. Low and H. G. Kjaergaard, J. Chem. Phys. 110, 9104 (1999). 10.1063/1.478832
27. R. Kalescky, W. Zou, E. Kraka, and D. Cremer, Chem. Phys. Lett. 554, 243 (2012). 10.1016/j.cplett.2012.10.047
28. A. L. Garden, L. Halonen, and H. G. Kjaergaard, J. Phys. Chem. A 112, 7439 (2008). 10.1021/jp802001g
29. D. P. Schofield and H. G. Kjaergaard, Phys. Chem. Chem. Phys. 5, 3100 (2003). 10.1039/b304952c
30. H. G. Kjaergaard, A. L. Garden, G. M. Chaban, R. B. Gerber, D. A. Matthews, and J. F. Stanton, J. Phys. Chem. A 112, 4324 (2008). 10.1021/jp710066f
31. Y. Wang and J. M. Bowman, J. Chem. Phys. 136, 144113 (2012). 10.1063/1.3700165
32. Y. Wang, S. Carter, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 128, 071101 (2008). 10.1063/1.2839303
33. A. Shank, Y. Wang, A. Kaledin, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 130, 144314 (2009). 10.1063/1.3112403
34. V. Babin, C. Leforestier, and F. Paesani, J. Chem. Theory Comput. 9, 5395 (2013). 10.1021/ct400863t
35. C. Leforestier, K. Szalewicz, and A. van der Avoird, J. Chem. Phys. 137, 014305 (2012). 10.1063/1.4722338
36. C. Leforestier, Philos. Trans. R. Soc., A 370, 2675 (2012). 10.1098/rsta.2011.0187
37. Y. Watanabe, S. Maeda, and K. Ohno, J. Chem. Phys. 129, 074315 (2008). 10.1063/1.2973605
38. M. Sage and J. Jortner, Adv. Chem. Phys. 47, 293 (1981). 10.1002/9780470142677.ch5
39. O. S. Mortensen, B. R. Henry, and M. A. Mohammadi, J. Chem. Phys. 75, 4800 (1981). 10.1063/1.441916
40. M. S. Child and R. T. Lawton, Faraday Discuss. Chem. Soc. 71, 273 (1981). 10.1039/dc9817100273
41. B. R. Henry and H. G. Kjaergaard, Can. J. Chem. 80, 1635 (2002). 10.1139/v02-188
42. L. Halonen and T. Carrington, J. Chem. Phys. 88, 4171 (1988). 10.1063/1.453824
43. M. S. Child and L. Halonen, Adv. Chem. Phys. 57, 1 (1984). 10.1002/9780470142813.ch1
44. L. Halonen, Adv. Chem. Phys. 104, 41 (1998). 10.1002/9780470141632.ch2
45. J. R. Lane and H. G. Kjaergaard, J. Chem. Phys. 132, 174304 (2010). 10.1063/1.3408192
46. A. L. Garden, L. Halonen, and H. G. Kjaergaard, Chem. Phys. Lett. 513, 167 (2011). 10.1016/j.cplett.2011.07.051
47. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz et al., MOLPRO, version 2010.1, a package of ab initio programs, 2010, see http://www.molpro.net.
48. K. A. Peterson, T. B. Adler, and H.-J. Werner, J. Chem. Phys. 128, 084102 (2008). 10.1063/1.2831537
49. H. G. Kjaergaard, B. R. Henry, H. Wei, S. Lefebvre, T. Carrington, O. Sonnich Mortensen, and M. L. Sage, J. Chem. Phys. 100, 6228 (1994). 10.1063/1.467086
50. J. Pesonen, J. Chem. Phys. 139, 144310 (2013). 10.1063/1.4823835
51. L. Partanen, J. Pesonen, E. Sjöholm, and L. Halonen, J. Chem. Phys. 139, 144311 (2013). 10.1063/1.4823836
52. R. Meyer, J. Chem. Phys. 52, 2053 (1970). 10.1063/1.1673259
53. D. L. Howard, P. Jorgensen, and H. G. Kjaergaard, J. Am. Chem. Soc. 127, 17096 (2005). 10.1021/ja055827d
54. J. Pesonen, J. Chem. Phys. 112, 3121 (2000). 10.1063/1.480897
55. See supplementary material at http://dx.doi.org/10.1063/1.4873420 E-JCPSA6-140-038417 for details of our perturbation model, details of the convergence behaviour of the model, and the force constants used in the perturbation part.
56. J. B. Paul, R. A. Provencal, C. Chapo, A. Petterson, and R. J. Saykally, J. Chem. Phys. 109, 10201 (1998). 10.1063/1.477714
57. J. Ceponkus, P. Uvdal, and B. Nelander, J. Phys. Chem. A 112, 3921 (2008). 10.1021/jp711178w