An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane

Journal of Chemical Physics

Volumn 139, Issue 16, 2013, Pages

  Charmet, Andrea Pietropolli ^a   Stoppa, Paolo ^a   Tasinato, Nicola ^a   Giorgianni, Santi ^a   Barone, Vincenzo ^b,c   Biczysko, Malgorzata ^b   Bloino, Julien ^b,d   Cappelli, Chiara ^b,e   Carnimeo, Ivan ^b,c,e   Puzzarini, Cristina ^f  

^a CA' FOSCARI UNIVERSITY OF VENICE   (Italy)

^b SCUOLA NORMALE SUPERIORE   (Italy)

^c INFN SEZIONE DI PISA   (Italy)

^d CNR   (Italy)

^e UNIVERSITY OF PISA   (Italy)

^f UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION CROSS SECTIONS; COMPLETE BASIS SET LIMIT; CORE-VALENCE CORRELATION EFFECTS; COUPLED-CLUSTER SINGLES AND DOUBLES; FOURIER TRANSFORM INFRARED SPECTRA; GLOBAL WARMING POTENTIAL; SPECTROSCOPIC PARAMETERS; VIBRATIONAL ENERGY LEVELS;

FORECASTING; GLOBAL WARMING; GREENHOUSE GASES; SPECTROSCOPY;

QUANTUM CHEMISTRY;

EID: 84903362215     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4825380     Document Type: Article

References (110)

1. See, for example, the Intergovernmental Panel on Climate Change, " Contribution of Working Groups I, II and III to the Fourth Assessment Report of the Intergovernmental Panel on Climate Change.," in Climate Change 2007: Synthesis Report, IPCC and their Fourth Assessment Report, edited by Core Writing Team, R. K. Pachauri, and, A. Reisinger, (IPCC, Geneva, Switzerland, 2007), see http://www.ipcc.ch.
2. R. J. Berry, D. R. F. Burgess Jr., M. R. Nyden, M. R. Zachariah, C. F. Melius, and M. Schwartz, J. Phys. Chem. 100, 7405 (1996); 10.1021/jp953427e
3. B.-S. Cheong and H.-G. Cho, J. Phys. Chem. A 101, 7901 (1997); 10.1021/jp971466f
4. F. Louis, C. A. Gonzalez, R. E. Huie, and M. J. Kurylo, J. Phys. Chem. A 104, 8773 (2000); 10.1021/jp001225z
5. Y. G. Lazarou, V. C. Papadimitriou, A. V. Prosmitis, and P. Papagiannakopoulos, J. Phys. Chem. A 106, 11502 (2002); 10.1021/jp020010h
6. J. Csontos, Z. Rolik, S. Das, and M. Kállay, J. Phys. Chem. A 114, 13093 (2010); 10.1021/jp105268m
7. Y. Li, W. Zhou, J. Zhang, S. Li, H. Gao, and Z. Zhou, Comput. Theor. Chem. 968, 64 (2011). 10.1016/j.comptc.2011.05.004
8. J. Austin, D. Shindell, S. R. Beagley, C. Brühl, M. Dameris, E. Manzini, T. Nagashima, P. Newman, S. Pawson, G. Pitari, E. Rozanov, C. Schnadt, and T. G. Shepherd, Atmos. Chem. Phys. 3, 1 (2003); 10.5194/acp-3-1-2003
9. D. Waught and V. Eyring, Atmos. Chem. Phys. 8, 5699 (2008); 10.5194/acp-8-5699-2008
10. H. Struthers, G. E. Bodeker, J. Austin, S. Bekki, I. Cionni, M. Dameris, M. A. Giorgetta, V. Grewe, F. Lefèvre, F. Lott, E. Manzini, T. Peter, E. Rozanov, and M. Schraner, Atmos. Chem. Phys. 9, 6363 (2009); 10.5194/acp-9-6363-2009
11. D. T. Shindell, J.-F. Lamarque, M. Schulz, M. Flanner, C. Jiao, M. Chin, P. J. Young, Y. H. Lee, L. Rotstayn, N. Mahowald, G. Milly, G. Faluvegi, Y. Balkanski, W. J. Collins, A. J. Conley, S. Dalsoren, R. Easter, S. Ghan, L. Horowitz, X. Liu, G. Myhre, T. Nagashima, V. Naik, S. T. Rumbold, R. Skeie, K. Sudo, S. Szopa, T. Takemura, A. Voulgarakis, J.-H. Yoon, and F. Lo, Atmos. Chem. Phys. 13, 2939 (2013); 10.5194/acp-13-2939-2013
12. J.-F. Lamarque, D. T. Shindell, B. Josse, P. J. Young, I. Cionni, V. Eyring, D. Bergmann, P. Cameron-Smith, W. J. Collins, R. Doherty, S. Dalsoren, G. Faluvegi, G. Folberth, S. J. Ghan, L. W. Horowitz, Y. H. Lee, I. A. MacKenzie, T. Nagashima, V. Naik, D. Plummer, M. Righi, S. T. Rumbold, M. Schulz, R. B. Skeie, D. S. Stevenson, S. Strode, K. Sudo, S. Szopa, A. Voulgarakis, and G. Zeng, Geosci. Model Dev. 6, 179 (2013). 10.5194/gmd-6-179- 2013
13. J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1989).
14. B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, G. Bittner, S. J. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, J. Phys. Chem. A 108, 9979 (2004). 10.1021/jp047912y
15. C. Puzzarini, G. Cazzoli, A. Gambi, and J. Gauss, J. Chem. Phys. 125, 054307 (2006); 10.1063/1.2220041
16. C. Puzzarini, G. Cazzoli, J. C. López, J. L. Alonso, A. Baldacci, A. Baldan, S. Stopkowicz, L. Cheng, and J. Gauss, J. Chem. Phys. 134, 174312 (2011); 10.1063/1.3583498
17. G. Cazzoli, L. Cludi, C. Puzzarini, P. Stoppa, A. Pietropolli Charmet, N. Tasinato, A. Baldacci, A. Baldan, S. Giorgianni, R. Wugt Larsen, S. Stopkowicz, and J. Gauss, J. Phys. Chem. A 115, 453 (2011). 10.1021/jp110510v
18. See, for example, Y. He, H. Hollenstein, M. Quack, E. Richard, M. Snels, and H. Bürger, J. Chem. Phys. 116, 974 (2002); 10.1063/1.1370948
19. A. Pietropolli Charmet, P. Stoppa, P. Toninello, S. Giorgianni, and S. Ghersetti, Phys. Chem. Chem. Phys. 5, 3595 (2003); 10.1039/b306656h
20. S. Albert, H. Hollenstein, M. Quack, and M. Willeke, Mol. Phys. 102, 1671 (2004); 10.1080/00268970412331290643
21. D. T. Christopher, G. R. Evan, and D. McNaughton, Mol. Phys. 102, 1687 (2004); 10.1080/00268970410001725785
22. A. Pietropolli Charmet, P. Stoppa, P. Toninello, A. Baldacci, and S. Giorgianni, Phys. Chem. Chem. Phys. 8, 2491 (2006); 10.1039/b601852a
23. S. Albert, S. Bauerecker, M. Quack, and A. Steinlin, Mol. Phys. 105, 541 (2007); 10.1080/00268970601164198
24. T. Chimdi, E. G. Robertson, L. Puskar, C. D. Thompson, M. J. Tobin, and D. McNaughton, Chem. Phys. Lett. 465, 203 (2008); 10.1016/j.cplett.2008.10.011
25. D. C. McKean, B. van der Veken, W. Herrebout, M. M. Law, M. J. Brenner, D. J. Nemchick, and N. C. Craig, J. Phys. Chem. A 114, 5728 (2010); 10.1021/jp100438z
26. N. Tasinato, P. Stoppa, A. Pietropolli Charmet, S. Giorgianni, G. Buffa, and A. Gambi, ChemPhysChem 12, 356 (2011); 10.1002/cphc.201000859
27. K. Le Bris, R. Pandharpurka, and K. Strong, J. Quant. Spectrosc. Radiat. Transfer 112, 1280 (2011); 10.1016/j.jqsrt.2011.01.023
28. A. Pietropolli Charmet, N. Tasinato, P. Stoppa, S. Giorgianni, and A. Gambi, Mol. Phys. 109, 2163 (2011); 10.1080/00268976.2011.609138
29. N. Tasinato, G. Regini, P. Stoppa, A. Pietropolli Charmet, and A. Gambi, J. Chem. Phys. 136, 214302 (2012); 10.1063/1.4720502
30. M. P. S. Andersen, R. L. Waterland, S. P. Sander, O. J. Nielsen, and T. J. Wallington, J. Photochem. Photobiol. A 233, 50 (2012). 10.1016/j.jphotochem. 2012.02.020
31. P. Blowers and K. Hollingshead, J. Phys. Chem. A 113, 5942 (2009); 10.1021/jp8114918
32. H. Zhang, J. Wu, and P. Lu, J. Quant. Spectrosc. Radiat. Transf. 112, 220 (2011); 10.1016/j.jqsrt.2010.05.012
33. Ø. Hodnebrog, M. Etminan, J. S. Fuglestvedt, G. Marston, G. Myhre, C. J. Nielsen, K. P. Shine, and T. J. Wallington, Rev. Geophys. 51, 300, doi: 10.1002/rog.20013 (2013).
34. P. Forster, V. Ramaswamy, P. Artaxo, T. Berntsen, R. Betts, D. Fahey, J. Haywood, J. Lean, D. Lowe, G. Myhre, J. Nganga, R. Prinn, G. Raga, M. Schultz, and R. Van Dorland, Climate Change 2007: The Physical Science Basis. Contribution of Working Group I to the Fourth Assessment Report of the Intergovernmental Panel on Climate Change (Cambridge University Press, Cambridge, UK, 2007).
35. N. Cohen and S. W. Benson, J. Phys. Chem. 91, 171 (1987). 10.1021/j100285a037
36. D. L. Cooper, N. L. Allan, and A. McCulloch, Atmos. Environ. 24A, 2417 (1990). 10.1016/0960-1686(90)90334-J
37. World Meteorological Organization, Scientific Assessment of Ozone Depletion: 2010, Global Ozone Research and Monitoring Project, Report No. 52 (WMO, Geneva, Switzerland, 2011), 516 pp.
38. E. K. Plyler and M. Lamb, J. Res. Natl. Bur. Stand. 45, 204 (1950). 10.6028/jres.045.018
39. E. K. Plyler and W. S. Benedict, J. Res. Natl. Bur. Stand. 47, 202 (1951). 10.6028/jres.047.026
40. S. P. S. Porto, J. Mol. Spectrosc. 3, 248 (1959). 10.1016/0022-2852(59) 90026-8
41. M. Z. El-Sabban, A. Danti, and B. J. Zwolinski, J. Chem. Phys. 44, 1770 (1966). 10.1063/1.1726938
42. A. I. Jaman and R. N. Nandi, Z. Naturforsch. A 34, 954 (1979).
43. N. Muller, J. Am. Chem. Soc. 75, 860 (1953). 10.1021/ja01100a028
44. R. N. Nandi and A. Chatterji, Spectrochim. Acta Part A 31, 603 (1975). 10.1016/0584-8539(75)80052-3
45. Ozone Secretariat (United Nations Environment Programme), Handbook for the Montreal Protocol of Substances that Deplete the Ozone Layer, 8th ed. (UNON, Nairobi, Kenya, 2009).
46. S. Blanco, A. Lesarri, J. C. Lopez, J. L. Alonso, and A. Guarnieri, J. Mol. Spectrosc. 174, 397 (1995). 10.1006/jmsp.1995.0011
47. S. Blanco, A. Lesarri, J. C. Lopez, J. L. Alonso, and A. Guarnieri, J. Mol. Spectrosc. 175, 267 (1996). 10.1006/jmsp.1996.0032
48. A. Baldacci, P. Stoppa, S. Giorgianni, R. Visinoni, and S. Ghersetti, J. Mol. Spectrosc. 159, 481 (1993) 10.1006/jmsp.1993.1144
49. A. Baldacci, P. Stoppa, S. Giorgianni, R. Visinoni, and S. Ghersetti, J. Mol. Spectrosc. 166, 264 (1994). 10.1006/jmsp.1994.1192
50. A. Baldacci, P. Stoppa, S. Giorgianni, and R. Visinoni, J. Mol. Spectrosc. 177, 106 (1996). 10.1006/jmsp.1996.0122
51. A. Baldacci, P. Stoppa, S. Giorgianni, R. Visinoni, and A. Baldan, J. Mol. Spectrosc. 183, 388 (1997). 10.1006/jmsp.1997.7273
52. P. Stoppa, A. Baldacci, A. Pietropolli Charmet, N. Tasinato, S. Giorgianni, E. Cane, and G. Nivellini, Mol. Phys. 111, 525 (2013). 10.1080/00268976.2012.729865
53. C. Puzzarini, R. Tarroni, and P. Palmieri, Spectrochim. Acta, Part A 53, 1123 (1997). 10.1016/S1386-1425(96)01865-3
54. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem. 16, 225 (1979). 10.1002/qua.560160825
55. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934). 10.1103/PhysRev.46.618
56. H. H. Nielsen, Rev. Mod. Phys. 23, 90 (1951); 10.1103/RevModPhys.23.90
57. I. M. Mills, in Molecular Spectroscopy: Modern Research, edited by, K. N. Rao, and, C. W. Mathews, (Academic, New York, 1972), Vol. 1, p. 115;
58. A. D. Isaacson, D. G. Truhlar, K. Scanlon, and J. Overend, J. Chem. Phys. 75, 3017 (1981); 10.1063/1.442394
59. D. Papoušek and M. R. Aliev, Molecular Vibrational/Rotational Spectra (Elsevier, Amsterdam, 1982);
60. V. Barone, J. Chem. Phys. 122, 014108 (2005). 10.1063/1.1824881
61. J. Bloino, M. Biczysko, and V. Barone, J. Chem. Theory Comput. 8, 1015 (2012). 10.1021/ct200814m
62. E. Fermi, Z. Phys. A: Hadrons Nucl. 71, 250 (1931). 10.1007/BF01341712
63. B. T. Darling and D. M. Dennison, Phys. Rev. 57, 128 (1940). 10.1103/PhysRev.57.128
64. A. Willetts, N. C. Handy, W. H. Green, and D. Jayatilaka, J. Phys. Chem. 94, 5608 (1990). 10.1021/j100377a038
65. J. Vázquez and J. F. Stanton, Mol. Phys. 104, 377 (2006). 10.1080/00268970500290367
66. 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
67. C. Puzzarini, J. S. Stanton, and J. Gauss, Int. Rev. Phys. Chem. 29, 273 (2010). 10.1080/01442351003643401
68. C. Puzzarini, Phys. Chem. Chem. Phys. 13, 21319 (2011). 10.1039/c1cp22675d
69. V. Barone, M. Biczysko, J. Bloino, and C. Puzzarini, J. Chem. Theory Comput. 9, 1533 (2013). 10.1021/ct3010672
70. J. Bloino and V. Barone, J. Chem. Phys. 136, 124108 (2012). 10.1063/1.3695210
71. S. F. Parker and P. B. Tooke, Spectrochim. Acta A 53, 2245 (1997); 10.1016/S1386-1425(97)00163-7
72. M. Ahro and J. Kauppinen, Appl. Spectrosc. 55, 50 (2001). 10.1366/0003702011951425
73. P. Stoppa, A. Pietropolli Charmet, N. Tasinato, S. Giorgianni, and A. Gambi, J. Phys. Chem. A 113, 1497 (2009); 10.1021/jp808556e
74. N. Tasinato, A. Pietropolli Charmet, P. Stoppa, S. Giorgianni, and G. Buffa, J. Chem. Phys. 132, 044315 (2010). 10.1063/1.3299274
75. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989); 10.1063/1.456153
76. R. A. Kendall, T. H. Dunning Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992); 10.1063/1.462569
77. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 98, 1358 (1993); 10.1063/1.464303
78. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 103, 4572 (1995). 10.1063/1.470645
79. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997). 10.1063/1.473863
80. D. Feller, J. Chem. Phys. 96, 6104 (1992); 10.1063/1.462652
81. D. Feller, J. Chem. Phys. 98, 7059 (1993). 10.1063/1.464749
82. C. Puzzarini, J. Phys. Chem. A 113, 14530 (2009). 10.1021/jp9040327
83. V. Barone, M. Biczysko, J. Bloino, and C. Puzzarini, Phys. Chem. Chem. Phys. 15, 10094 (2013). 10.1039/c3cp50439e
84. W. Gordy and R. L. Cook, Microwave Molecular Spectra, 3rd ed. (Wiley, New York, 1984).
85. J. M. Martin, T. L. Lee, P. R. Taylor, and J.-P. François, J. Chem. Phys. 103, 2589 (1995). 10.1063/1.469681
86. K. M. Kuhler, D. G. Truhlar, and A. D. Isaacson, J. Chem. Phys. 104, 4664 (1996). 10.1063/1.471161
87. S. Grimme, J. Chem. Phys. 124, 034108 (2006); 10.1063/1.2148954
88. M. Biczysko, P. Panek, G. Scalmani, J. Bloino, and V. Barone, J. Chem. Theory Comput. 6, 2115 (2010). 10.1021/ct100212p
89. J. K. G. Watson, J. Mol. Spectrosc. 65, 123 (1977). 10.1016/0022-2852(77) 90364-2
90. C. Puzzarini, G. Cazzoli, J. C. Lopez, J. L. Alonso, A. Baldacci, A. Baldan, S. Stopkowicz, L. Cheng, and J. Gauss, J. Chem. Phys. 137, 024310 (2012). 10.1063/1.4731284
91. J. F. Stanton, J. Gauss, M. E. Harding and P. G. Szalay, CFOUR, a quantum chemical program package 2009, 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. Mueck, D. P. O'Neill, D. R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, S. Stopkowicz, A. Tajti, J. Vazquez, F. Wang, J. D. Watts and the integral packages MOLECULE (J. Almloef and P. R. Taylor), PROPS (P. R. Taylor), ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wuellen, for the current version, see http://www.cfour.de.
92. M. Biczysko, J. Bloino, G. Brancato, I. Cacelli, C. Cappelli, A. Ferretti, A. Lami, S. Monti, A. Pedone, G. Prampolini, C. Puzzarini, F. Santoro, F. Trani, and G. Villani, Theor. Chem. Acc. 131, 1201 (2012); 10.1007/s00214-012-1201-3
93. M. Biczysko, J. Bloino, I. Carnimeo, P. Panek, and V. Barone, J. Mol. Struct. 1009, 74 (2012). 10.1016/j.molstruc.2011.10.012
94. M. J. Frisch, G. W. Trucks, H. B. Schlegel, Gaussian 09, Revision D.01, Gaussian, Inc., Wallingford, CT, 2009.
95. 2ClF, description of experimentally observed band types, sextic centrifugal-distortion terms, vibration-rotation interaction constants, and Coriolis zeta parameters.
96. C. Puzzarini and V. Barone, Phys. Chem. Chem. Phys. 13, 7189 (2011). 10.1039/c0cp02636k
97. F. Pawłowski, P. Jørgensen, J. Olsen, F. Hegelund, T. Helgaker, J. Gauss, K. L. Bak, and J. F. Stanton, J. Chem. Phys. 116, 6482 (2002). 10.1063/1.1459782
98. T. A. Ruden, T. Helgaker, P. Jørgensen, and J. Olsen, J. Chem. Phys. 121, 5874 (2004); 10.1063/1.1780155
99. D. Begue, P. Carbonniere, and C. Pouchan, J. Phys. Chem. A 109, 4611 (2006); 10.1021/jp0406114
100. M. H. Cortez, N. R. Brinkmann, W. F. Polik, P. R. Taylor, Y. J. Bomble, and J. F. Stanton, J. Chem. Theory Comput. 3, 1267 (2007). 10.1021/ct600347e
101. C. Puzzarini, M. Biczysko, and V. Barone, J. Chem. Theory Comput. 7, 3702 (2011). 10.1021/ct200552m
102. J. R. Thomas, B. J. DeLeeuw, G. Vacek, T. D. Crawford, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 99, 403 (1993); 10.1063/1.465764
103. M. D. Halls and H. B. Schlegel, J. Chem. Phys. 109, 10587 (1998); 10.1063/1.476518
104. B. Galabov, Y. Tamaguchi, R. B. Remington, and H. F. Schaefer III, J. Phys. Chem. A 106, 819 (2002). 10.1021/jp013297b
105. A. Pietropolli Charmet, P. Stoppa, N. Tasinato, A. Baldan, S. Giorgianni, and A. Gambi, J. Chem. Phys. 133, 044310 (2010). 10.1063/1.3460922
106. P. M. Chu, F. R. Guenther, G. C. Rhoderick, and W. J. Lafferty, J. Res. Natl. Inst. Stand. Technol. 104, 59 (1999). 10.6028/jres.104.004
107. A. Pietropolli Charmet, N. Tasinato, P. Stoppa, A. Baldacci, and S. Giorgianni, Mol. Phys. 106, 1171 (2008). 10.1080/00268970802026709
108. I. Carnimeo, C. Puzzarini, N. Tasinato, P. Stoppa, A. Pietropolli Charmet, M. Biczysko, C. Cappelli, and V. Barone, J. Chem. Phys. 139, 074310 (2013). 10.1063/1.4817401
109. P. L. Raston, J. Agarwal, J. M. Turney, H. F. Schaefer III, and G. E. Douberly, J. Chem. Phys. 138, 194303 (2013). 10.1063/1.4804435
110. S. Pinnock, M. D. Hurley, K. P. Shine, T. J. Wallington, and T. J. Smyth, J. Geophys. Res. 100, 23227, doi: 10.1029/95JD02323 (1995).