Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: Application to (CH2F2)2 and (SO2)2

Physical Chemistry Chemical Physics

Volumn 17, Issue 8, 2015, Pages 5659-5669

  Tasinato, Nicola ^a   Grimme, Stefan ^b  

^a CA' FOSCARI UNIVERSITY OF VENICE   (Italy)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DIFLUOROMETHANE; FLUORINATED HYDROCARBON; SULFUR DIOXIDE;

CHEMICAL STRUCTURE; CHEMISTRY; DIMERIZATION; INFRARED SPECTROPHOTOMETRY; QUANTUM THEORY; THERMODYNAMICS;

DIMERIZATION; HYDROCARBONS, FLUORINATED; MODELS, MOLECULAR; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; SULFUR DIOXIDE; THERMODYNAMICS;

EID: 84923363658     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c4cp05680a     Document Type: Article

References (76)

1. P. Hobza and K. Müller-Dethlefs, in Non-covalent Interactions: theory and experiment, ed. K. D. Jordan, The Royal Society of Chemistry, Cambridge, 2010.
2. S. Grimme, Wiley Interdiscip. Rev.: Comput. Mol. Sci., 2011, 1, 211.
3. J.Klimeš and A. Michaelides, J. Chem. Phys., 2012, 137, 12090.
4. L. A. Burns, A. Vázquez-Mayagoita, B. G. Sumpter and C. D. Sherrill, J. Chem. Phys., 2011, 134, 084107.
5. S. Grimme, J. Comput. Chem., 2004, 25, 1463;
6. S. Grimme, J. Comput. Chem., 2006, 27, 1787.
7. K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist and D. C. Langreth, Phys. Rev. B: Condens. Matter Mater. Phys., 2010, 82, 081101.
8. O. A. Vydrov and T. J. Van Voorhis, J. Chem. Phys., 2010, 133, 244103.
9. O. A. von Lilienfeld, I. Tavernelli, U. Röthlisberger and D. Sebastiani, Phys. Rev. Lett., 2004, 93, 153004.
10. Y. Zhao and D. G. Truhlar, Theor. Chem. Acc., 2008, 120, 215;
11. Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput., 2008, 4, 1849.
12. S. Grimme, J. Anthony, S. Ehrlich and H. Krieg, J. Chem. Phys., 2010, 132, 154104.
13. L. Goerigk, H. Kruse and S. Grimme, ChemPhysChem, 2011, 12, 3421.
14. J. Moellmann, S. Ehrlich, R. Tonner and S. Grimme, J. Phys.: Condens. Matter, 2012, 24, 424206.
15. W. Hujo and S. Grimme, J. Chem. Theory Comput., 2013, 9, 308.
16. T. Risthaus and S. Grimme, J. Chem. Theory Comput., 2013, 9, 1580.
17. J. G. Brandenburg and S. Grimme, Top. Curr. Chem., 2014, 345, 1.
18. J. G. Brandenburg and S. Grimme, J. Chem. Phys. Lett., 2014, 5, 1785.
19. K. S. Thanthiriwathe, E. G. Hohenstein, L. A. Burns and C. D. Sherrill, J. Chem. Theory Comput., 2011, 7, 88.
20. N. Tasinato, G. Regini, P. Stoppa, A. Pietropolli Charmet and A. Gambi, J. Chem. Phys., 2012, 136, 214302.
21. N. Tasinato, Int. J. Quantum Chem., 2014, 114, 1472.
22. N. Tasinato, A. Pietropolli Charmet, P. Stoppa, S. Giorgianni and G. Buffa, Spectrochim. Acta, Part A, 2014, 118, 373.
23. N. Tasinato, A. Pietropolli Charmet, P. Stoppa andC. Puzzarini, J. Quant. Spectrosc. Radiat. Transfer, 2013, 130, 233.
24. W. Caminati, S. Melandri, P. Moreschini and P. G. Favero, Angew. Chem., Int. Ed., 1999, 38, 2924.
25. S. Blanco, J. C. López, A. Lesarri and J. L. Alonso, J. Mol. Struct., 2002, 612, 255.
26. A. Ebrahimi, H. Roohi and S. M. Habibi, THEOCHEM, 2004, 684, 87.
27. W. Hujo and S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 13942.
28. P. Hobza and Z. Havlas, Chem. Rev., 2000, 100, 4253.
29. L. M. Nxumalo and T. A. Ford, Spectrochim. Acta, Part A, 1995, 51, 1847.
30. F. Ito, Chem. Phys. Lett., 2007, 436, 335.
31. A. Taleb-Bendiab, K. W. Hilling II and R. L. Kuczkowski, J. Chem. Phys., 1991, 94, 6956.
32. R. G. A. Bone, G. R. Le Sueur, R. D. Amos and A. J. Stone, J. Chem. Phys., 1992, 96, 8390.
33. G. Duxbury, Infrared Vibration-Rotation Spectra. From Free Radicals to the Infrared Sky, John Wiley & Sons, Chichester, 2000.
34. J. Demaison, K. Sarka and E. A. Cohen, Spectroscopy from Space, Kluwer Acadamic Publishers, London, 2001.
35. J. M. Hartmann, C. Boulet and D. Robert, Collisional Effects on Molecular Spectra, Elsevier, Amsterdam, 2008.
36. G. Cazzoli, L. Cludi, G. Cotti, C. Degli Esposti, G. Buffa and O. Tarrini, J. Chem. Phys., 1995, 102, 1149.
37. R. Ciuryło, D. A. Shapiro, J. R. Drummond and A. D. May, Phys. Rev. A: At., Mol., Opt. Phys., 2001, 65, 012502.
38. F. Thilbault, B. Corretja, D. Bermejo, R. Z. Martìnez and B. Bussery-Honvault, Phys. Chem. Chem. Phys., 2008, 10, 5419.
39. F. Rohart, G. Wlodarczak, J. M. Colmont, G. Cazzoli, L. Dore and C. Puzzarini, J. Mol. Spectrosc., 2008, 251, 282.
40. G. Buffa, L. Dore, F. Tinti and K. Mewly, ChemPhysChem, 2006, 7, 1764;
41. G. Buffa, L. Dore, F. Tinti and M. Meuwly, ChemPhysChem, 2008, 9, 2237;
42. G. Buffa, O. Tarrini, L. Dore and M. Meuwly, ChemPhysChem, 2010, 11, 3141.
43. N. Tasinato, G. Duxbury, N. Langford and K. G. Hay, J. Chem. Phys., 2010, 132, 044316.
44. N. Tasinato, K. G. Hay, N. Langford, G. Duxbury and D. Wilson, J. Chem. Phys., 2010, 132, 164301;
45. N. Tasinato, K. G. Hay, D. Wilson and N. Langford, AIP Conf. Proc., 2010, 1290, 194.
46. H.-M. Lin, M. Seaver, K. Y. Tang, A. E. W. Knight and C. S. Parmenter, J. Chem. Phys., 1979, 70, 5442.
47. H. R. Barry, L. Corner, G. Hancock, R. Peverall, T. L. Ranson and G. A. D. Ritchie, Phys. Chem. Chem. Phys., 2003, 5, 3106.
48. T. Nakayama, H. Fukuda, A. Sugita, S. Hashimoto, M. Kawasaki, S. Aloisio, I. Morino and G. Inoue, Chem. Phys., 2007, 334, 196.
49. S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem., 2011, 32, 1456.
50. L. Goerigk and S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670.
51. N. Tasinato, A. Pietropolli Charmet, P. Stoppa, S. Giorgianni and G. Buffa, J. Chem. Phys., 2010, 132, 044315.
52. N. Tasinato, P. Stoppa, A. Pietropolli Charmet, S. Giorgianni, G. Buffa and A. Gambi, ChemPhysChem, 2011, 12, 356.
53. N. Tasinato, A. Turchetto, C. Puzzarini, P. Stoppa, A. Pietropolli Charmet and S. Giorgianni, Mol. Phys., 2014, 112, 2384.
54. N. Tasinato, A. Turchetto, P. Stoppa, A. Pietropolli Charmet and S. Giorgianni, in preparation.
55. N. Tasinato, A. Pietropolli Charmet, P. Stoppa and S. Giorgianni, Mol. Phys., 2010, 108, 677-685.
56. R. Ahlrichs, M. K. Armbruster, R. A. Bachorz, M. Bär, H.-P. Baron, R. Bauernschmitt, F. A. Bischoff, S. Böcker, N. Crawford, P. Deglmann, F. Della Sala, M. Diedenhofen, M. Ehrig, K. Eichkorn, S. Elliott, D. Friese, F. Furche, A. Glöß, F. Haase, M. Häser, C. Hättig, A. Hellweg, S. Höfener, H. Horn, C. Huber, U. Huniar, M. Kattannek, W. Klopper, A. Köhn, C. Kölmel, M. Kollwitz, K. May, P. Nava, C. Ochsenfeld, H. Ö hm, M. Pabst, H. Patzelt, D. Rappoport, O. Rubner, A. Schäfer, U. Schneider, M. Sierka, D. P. Tew, O. Treutler, B. Unterreiner, M. von Arnim, F. Weigend, P. Weis, H. Weiss and N. Winter, Turbomole, version 6.5, Universität Karlsruhe, 2009, See http://www.turbomole.com/.
57. F. Furche, R. Ahlrichs, C. Hätting, W. Klopper, M. Sierka and F. Weigend, Wiley Interdiscip. Rev.: Comput. Mol. Sci., 2014, 4, 91.
58. A. Schaefer, C. Huber and R. Ahlrichs, J. Chem. Phys., 1994, 100, 5829.
59. A. D. Becke, Phys. Rev. A: At., Mol., Opt. Phys., 1998, 38, 3098.
60. C. Lee, W. Yang and R. G. Parr, Phys. Rev. B: Condens. Matter Mater. Phys., 1988, 37, 785.
61. J. M. Tao, J. P. Perdew, V. N. Staroverov and G. E. Scuseria, Phys. Rev. Lett., 2003, 91, 146401.
62. A. D. Becke, J. Chem. Phys., 1993, 98, 5648.
63. C. Adamo and V. Barone, J. Chem. Phys., 1999, 110, 6158.
64. Y. Zhao and G. D. Truhlar, J. Phys. Chem. A, 2005, 109, 5656.
65. R. Ahlrichs, Phys. Chem. Chem. Phys., 2004, 6, 5119.
66. F. Weigend, Phys. Chem. Chem. Phys., 2006, 8, 1057.
67. S. F. Boys and F. Bernardi, Mol. Phys., 1970, 19, 553.
68. H. Kruse and S. Grimme, J. Chem. Phys., 2012, 136, 154101.
69. MOLPRO is a package of ab initio programs written by H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K. R. Shamasundar, T. B. Adler, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A. W. Lloyd, R. A. Mata, A. J. May, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklaß, D. P. O'Neill, P. Palmieri, D. Peng, K. Pflüger, R. Pitzer,M. Reiher, T. Shiozaki, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang. See http://www.molpro.net/.
70. J. Řezáč, K. E. Riley and P. Hobza, J. Chem. Theory Comput., 2011, 7, 2427;
71. J. Řezáč, K. E. Riley and P. Hobza, J. Chem. Theory Comput., 2011, 7, 3466;
72. J. Řezáč, K. E. Riley and P. Hobza, J. Chem. Theory Comput., 2012, 8, 4285.
73. P. Hobza, Acc. Chem. Res., 2012, 45, 663.
74. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen and A. K. Wilson, Chem. Phys. Lett., 1998, 286, 243.
75. S. Grimme and M. Steinmetz, Phys. Chem. Chem. Phys., 2013, 15, 16031.
76. T. Risthaus, M. Steinmetz and S. Grimme, J. Comput. Chem., 2014, 35, 1509.