Anharmonic force field and vibrational dynamics of CH 2F 2 up to 5000 cm -1 studied by Fourier transform infrared spectroscopy and state-of-the-art ab initio calculations

Journal of Chemical Physics

Volumn 136, Issue 21, 2012, Pages

  Tasinato, Nicola ^a   Regini, Giorgia ^a,c   Stoppa, Paolo ^a   Charmet, Andrea Pietropolli ^a   Gambi, Alberto ^b  

^a CA' FOSCARI UNIVERSITY OF VENICE   (Italy)

^b UNIVERSITY OF UDINE   (Italy)

^c UNIVERSITY OF TRIESTE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; ABSORPTION CROSS SECTIONS; ANHARMONIC COUPLINGS; ANHARMONIC FORCE FIELD; ATMOSPHERIC MODELING; ATMOSPHERIC WINDOW; BASIS SETS; CCSD; CORE CORRELATION; COUPLING MEDIUM; COUPLING TERMS; DIFLUOROMETHANE; DIPOLE MOMENT SURFACES; EIGENVALUES; HAMILTONIAN CONSTANTS; INTERACTING SYSTEM; NATURAL ORBITALS; PERTURBATION TREATMENT; QUANTUM ASSIGNMENT; REFRIGERANT MIXTURES; ROOT MEAN SQUARE DEVIATIONS; SECOND ORDERS; SPECTRAL SIMULATIONS; SPECTROSCOPIC CONSTANTS; THEORETICAL MODELS; TRANSITION FREQUENCIES; VIBRATIONAL DYNAMICS; VIBRATIONAL ENERGY LEVELS; VIBRATIONAL EXCITATION; VIBRATIONAL PERTURBATION THEORY;

CHLOROFLUOROCARBONS; DYNAMICS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; EXPERIMENTS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; GLOBAL WARMING; GREENHOUSE GASES; HAMILTONIANS; MOLECULES; OZONE;

CALCULATIONS;

DIFLUOROMETHANE; FLUORINATED HYDROCARBON;

ARTICLE; CHEMISTRY; INFRARED SPECTROSCOPY; QUANTUM THEORY; VIBRATION;

HYDROCARBONS, FLUORINATED; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; VIBRATION;

EID: 84862517345     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4720502     Document Type: Article

References (84)

1. T. J. Wallington and O. J. Nielsen, in The Handbook of Environmental Chemistry, edited by, A. H. Neilson, (Springer-Verlag, Berlin, 2002), Vol. 3N, 85.
2. H. Zhang, J. Wu, and P. Lu, J. Quant. Spectrosc. Radiat. Transf. 112, 220 (2011). 10.1016/j.jqsrt.2010.05.012
3. L. K. Gohar, G. Myhre, and K. P. Shine, J. Geophys. Res. 109, D01107, doi: 10.1029/2003JD004320 (2004).
4. A. K. Jain, B. P. Briegleb, K. Minschwaner, and D. J. Wuebbles, J. Geophys. Res. 105, D16, doi: 10.1029/2000JD900241 (2000);
5. V. Naik, A. K. Jain, K. O. Pattern, and D. J. Wuebbles, J. Geophys. Res. 105, D5, doi: 10.1029/1999JD901128 (2000).
6. S. Pappasava, S. Tai, K. H. Illinger, and J. E. Kenny, J. Geophys. Res. 102, 13643, doi: 10.1029/97JD01013 (1997).
7. P. Blowers and K. Hollingshead, J. Phys. Chem. A 113, 5942 (2009). 10.1021/jp8114918
8. J. C. Deroche, E. K. Benichou, and G. Guelachvili, Int. J. Infrared Millim. Waves 7, 1653 (1986). 10.1007/BF01010764
9. J. C. Petersen, D. Igner, and G. Duxbury, J. Mol. Spectrosc. 100, 396 (1983). 10.1016/0022-2852(83)90096-6
10. S. C. Zerbetto, E. C. C. Vasconcellos, L. R. Zink, and K. M. Evenson, Int. J. Infrared Millim. Waves 18, 2301 (1997). 10.1007/BF02678390
11. D. R. Lide Jr., J. Am. Chem. Soc. 74, 3548 (1952). 10.1021/ja01134a027
12. E. Hirota and T. Tanaka, J. Mol. Spectrosc. 34, 222 (1970). 10.1016/0022-2852(70)90088-3
13. L. Martinache, D. Boucher, J. Demaison, and J. C. Deroche, J. Mol. Spectrosc. 119, 225 (1986). 10.1016/0022-2852(86)90216-X
14. M. Carlotti, G. D. Nivellini, F. Tullini, and B. Carli, J. Mol. Spectrosc. 132, 158 (1988). 10.1016/0022-2852(88)90065-3
15. H. B. Stewart and H. H. Nielsen, Phys. Rev. 75, 640 (1949). 10.1103/PhysRev.75.640
16. D. H. Rank, E. R. Shull, and E. L. Pace, J. Chem. Phys. 18, 885 (1950). 10.1063/1.1747791
17. I. Suzuki and T. Shimanouchi, J. Mol. Spectrosc. 46, 130 (1973). 10.1016/0022-2852(73)90030-1
18. V. Orkin, A. G. Gushin, I. K. Larin, R. E. Huie, and M. J. Kurylo, J. Photochem. Photobiol., A 157, 211 (2003). 10.1016/S1010-6030(03)00057-1
19. K. Smith, D. Newnham, M. Page, J. Ballard, and G. Duxbury, J. Quant. Spectrosc. Radiat. Transf. 56, 73 (1996). 10.1016/0022-4073(96)00019-2
20. E. J. Highwood and K. P. Shine, J. Quant. Spectrosc. Radiat. Transf. 66, 169 (2000). 10.1016/S0022-4073(99)00215-0
21. B. Henry and I-Fu Hung, Chem. Phys. 29, 465 (1978). 10.1016/0301-0104(78) 85096-4
22. R. Wallace and A. A. Wu, Chem. Phys. 39, 221 (1979). 10.1016/0301- 0104(79)87009-3
23. J. F. Gaw, N. C. Handy, P. Palmieri, and A. Degli Esposti, J. Chem. Phys. 89, 959 (1988). 10.1063/1.455165
24. R. D. Amos, N. C. Handy, W. H. Green, D. Jayatilaka, A. Willets, and P. Palmieri, J. Chem. Phys. 95, 8323 (1991). 10.1063/1.461259
25. G. Fox and H. B. Schlegel, J. Chem. Phys. 92, 4351 (1990). 10.1063/1.457742
26. J. Baker and P. Pulay, J. Comput. Chem. 19, 1187 (1998). 10.1002/(SICI)1096-987X(19980730)19:103C1187::AID-JCC73E3.0.CO;2-I
27. H. Jiang, D. Appadoo, E. Robertson, and D. McNaughton, J. Comput. Chem. 23, 1220 (2002). 10.1002/jcc.10115
28. V. Barone, J. Bloino, C. A. Guido, and F. Lipparini, Chem. Phys. Lett. 496, 157 (2010). 10.1016/j.cplett.2010.07.012
29. K. M. Smith, G. Duxbury, D. A. Newnham, and J. Ballard, J. Mol. Spectrosc. 193, 166 (1999). 10.1006/jmsp.1998.7734
30. T. J. Cronin, X. Wang, G. A. Bethardy, and D. S. Perry, J. Mol. Spectrosc. 194, 236 (1999). 10.1006/jmsp.1998.7800
31. P. J. Singh, M. N. Deo, and K. Kawaguchi, J. Mol. Spectrosc. 234, 157 (2005). 10.1016/j.jms.2005.08.015
32. O. N. Ulenikov, E. S. Bekhtereva, S. Albert, S. Bauerecker, H. Hollenstein, and M. Quack, J. Phys. Chem. A 113, 2218 (2009); 10.1021/jp809839t
33. O. N. Ulenikov, E. S. Bekhtereva, S. Albert, S. Bauerecker, H. Hollenstein, and M. Quack, Mol. Phys. 108, 1209 (2010). 10.1080/00268976.2010. 483131
34. K. J. Feierabend, D. K. Havey, M. E. Varner, J. F. Stanton, and V. Vaida, J. Chem. Phys. 124, 124323 (2006). 10.1063/1.2180248
35. I. M. Konen, E. X. J. Li, M. I. Lester, J. Vázquez, and J. F. Stanton, J. Chem. Phys. 125, 074310 (2006); 10.1063/1.2234772
36. I. M. Konen, I. B. Pollak, E. X. J. Li, M. I. Lester, M. E. Varner, and J. F. Stanton, J. Chem. Phys. 122, 094320 (2005). 10.1063/1.1854094
37. H.-R. Dübal, T.-K. Ha, M. Lewerenz, and M. Quack, J. Chem. Phys. 91, 6698 (1989); 10.1063/1.457338
38. H.-R. Dübal and M. Quack, J. Chem. Phys. 81, 3779 (1984). 10.1063/1.448178
39. A. Pietropolli Charmet, N. Tasinato, P. Stoppa, S. Giorgianni, and A. Gambi, Mol. Phys. 109, 2163 (2011). 10.1080/00268976.2011.609138
40. I. M. Mills, in Molecular Spectroscopy: Modern Research, edited by, K. Narahari Rao, and, C. W. Mathews, (Academic, New York, 1972), Vol. 1, p. 115.
41. D. Papouek and M. R. Aliev, Molecular VibrationalRotational Spectra (Elsevier, Amsterdam, 1982).
42. I. M. Mills and A. G. Robiette, Mol. Phys. 56, 743 (1985). 10.1080/00268978500102691
43. K. K. Lehmann, Mol. Phys. 66, 1129 (1989); 10.1080/00268978900100751
44. K. K. Lehmann, Mol. Phys. erratum 75, 739 (1992). 10.1080/ 00268979200100531
45. R. G. D. Della Valle, Mol. Phys. 63, 611 (1988). 10.1080/ 00268978800100421
46. M. M. Law and J. L. Duncan, Mol. Phys. 93, 821 (1998). 10.1080/002689798168835
47. D. A. Matthews, J. Vázquez, and J. F. Stanton, Mol. Phys. 105, 2659 (2007). 10.1080/00268970701618424
48. J. M. L. Martin and P. R. Taylor, Spectrochim. Acta A 53, 1039 (1997). 10.1016/S1386-1425(96)01869-0
49. V. Hänninen and L. Halonen, Mol. Phys. 101, 2907 (2003). 10.1080/00268970310001598740
50. A. W. Willets, N. C. Handy, W. H. Green Jr., and D. Jayatilaka, J. Phys. Chem. 94, 5608 (1990). 10.1021/j100377a038
51. J. Vázquez and J. F. Stanton, Mol. Phys. 104, 377 (2006). 10.1080/00268970500290367
52. M. Biczysko, J. Bloino, I. Carnimeo, P. Panek, and V. Barone, Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycerine as a test case., J. Mol. Struct. 1009, 74 (2012). 10.1016/j.molstruc.2011.10.012
53. J. Vázquez and J. F. Stanton, Mol. Phys. 105, 101 (2007). 10.1080/00268970601135784
54. J. K. G. Watson, in Vibrational Spectra and Structure, edited by, J. R. During, (Elsevier, New York, 1977), Vol. 6, p. 1.
55. M. Ahro and J. Kauppinen, Appl. Spectrosc. 55, 50 (2001). 10.1366/0003702011951425
56. P. Stoppa, A. Pietropolli Charmet, N. Tasinato, S. Giorgianni, and A. Gambi, J. Phys. Chem. A 113, 1497 (2009). 10.1021/jp808556e
57. N. Tasinato, A. Pietropolli Charmet, P. Stoppa, S. Giorgianni, and G. Buffa, J. Chem. Phys. 132, 044315 (2010). 10.1063/1.3299274
58. G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982). 10.1063/1.443164
59. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
60. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989); 10.1063/1.456153
61. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 98, 1358 (1993); 10.1063/1.464303
62. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 103, 4572 (1995); 10.1063/1.470645
63. R. A. Kendall, T. H. Dunning Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
64. J. Almlöf and P. R. Taylor, J. Chem. Phys. 86, 4070 (1987). 10.1063/1.451917
65. E. R. Jochnowitz, M. Nimlos, M. E. Varner, J. F. Stanton, and G. B. Ellison, J. Chem. Phys. 109, 3812 (2005). 10.1021/jp040719j
66. N. Tasinato, A. Pietropolli Charmet, P. Stoppa, S. Giorgianni, and A. Gambi, Chem. Phys. 397, 55 (2012). 10.1016/j.chemphys.2011.12.015
67. W. Schneider and W. Thiel, Chem. Phys. Lett. 157, 367 (1989). 10.1016/0009-2614(89)87263-X
68. J. F. Stanton and J. Gauss, Int. Rev. Chem. Phys. 19, 61 (2000). 10.1080/014423500229864
69. J. M. L. Martin and P. R. Taylor, Chem. Phys. Lett. 248, 336 (1996). 10.1016/0009-2614(95)01353-9
70. CFOUR, a quantum chemical program package written by J. F. Stanton, J. Gauss, M. E. Harding, and P. G. Szalay with contributions from A. A. Auer, R. J. Bartlett, U. Benedikt, C. Berger, D. E. Bernholdt, Y. J. Bomble, L. Cheng, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, K. Klein, W. J. Lauderdale, D. A. Matthews, T. Metzroth, L. A. Mück, D. P. O'Neill, D. R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, S. Stopkowicz, A. Tajti, J. Vázquez, F. Wang, J. D. Watts and the integral packages MOLECULE (J. Almlöf and P. R. Taylor), PROPS (P. R. Taylor), ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jorgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wüllen. For the current version, see http://www.cfour.de.
71. J. F. Gaw, A. Willets, W. H. Green, and N. Handy, in Advances in Molecular Vibrations and Collision Dynamics, edited by, J. M. Bowman, (JAI, Greenwich, 1990), p. 169.
72. J. M. Martin, T. L. Lee, P. R. Taylor, and J.-P. Franois, J. Chem. Phys. 103, 2589 (1995). 10.1063/1.469681
73. K. L. Bak, J. Gauss, P. Jorgensen, J. Olsen, T. Helgaker, and J. F. Stanton, J. Chem. Phys. 114, 6548 (2001). 10.1063/1.1357225
74. See supplementary material at http://dx.doi.org/10.1063/1.4720502 E-JCPSA6-136-015221 for harmonic wavenumbers and intensities (Table S.I), upper state rotational constants (Table S.II) and cross section spectrum (Figure S.1).
75. A. Pietropolli Charmet, P. Stoppa, N. Tasinato, A. Baldan, S. Giorgianni, and A. Gambi, J. Chem. Phys. 133, 044310 (2010). 10.1063/1.3460922
76. A. F. Borro, I. M. Mills, and E. Venuti, J. Chem. Phys. 102, 3938 (1995). 10.1063/1.468570
77. P.-O. Widmark, P.-Å. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990). 10.1007/BF01120130
78. E. Hirota, J. Mol. Spectrosc. 71, 145 (1978). 10.1016/0022-2852(78)90079- 6
79. M. N. Deo, K. Kawaguchi, and R. D'Cunha, J. Mol. Struct. 517-518, 187 (2000). 10.1016/S0022-2860(99)00250-1
80. E. Hirota, J. Mol. Spectrosc. 69, 409 (1978). 10.1016/0022-2852(78)90234- 5
81. S. Kondo, T. Nakanaga, and S. Saëki, J. Chem. Phys. 73, 5409 (1980). 10.1063/1.440086
82. N. Tasinato, P. Stoppa, A. Pietropolli Charmet, S. Giorgianni, and A. Gambi, J. Quant. Spectrosc. Radiat. Transf. 113, 1240 (2012). 10.1016/j.jqsrt.2011.11.018
83. M. K. Bane, E. G. Robertson, C. D. Thompson, C. Medcraft, D. R. T. Appadoo, and D. McNaughton, J. Chem. Phys. 134, 234306 (2011). 10.1063/1.3597775
84. N. Tasinato, A. Pietropolli Charmet, and P. Stoppa, J. Mol. Spectrosc. 243, 148 (2007). 10.1016/j.jms.2007.02.016