Structural, energetic and vibrational properties of some van der Waals complexes of CO 2, OCS and OCSe

Molecular Physics

Volumn 112, Issue 5-6, 2014, Pages 683-693

  Ramasami, Ponnadurai ^a   Ford, Thomas A ^b  

^a UNIVERSITY OF MAURITIUS   (Mauritius)

^b UNIVERSITY OF KWAZULU NATAL   (South Africa)

Author keywords

Ab initio calculations; Interaction energies; Molecular complexes; Molecular structures; Vibrational spectra

Indexed keywords

ATOMS; CALCULATIONS; CARBON DIOXIDE; MOLECULAR STRUCTURE; ORBITAL CALCULATIONS; OXYGEN; VAN DER WAALS FORCES; VIBRATIONAL SPECTRA;

AB INITIO CALCULATIONS; ALTERNATIVE STRUCTURE; HYDROGEN ATOMS; INTERACTION ENERGIES; MOLECULAR COMPLEXES; OXYGEN ATOM; VAN DER WAALS COMPLEX; VIBRATIONAL PROPERTIES;

COMPLEXATION;

EID: 84895924855     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2013.853110     Document Type: Article

References (62)

1. M. Venayagamoorthy and T.A. Ford, J.Mol. Structure 565-566, 399 (2001).
2. M. Venayagamoorthy and T.A. Ford, J.Mol. Structure 651-653, 223 (2003).
3. M. Venayagamoorthy and T.A. Ford, J. Mol. Structure (Theochem) 717, 111 (2005).
4. M.Venayagamoorthy and T.A. Ford, SouthAfrican J. Chem. 62, 149 (2009).
5. F. Gaffoor and T.A. Ford, Spectrochim. Acta, Part A 71, 550 (2008).
6. T.A. Ford, J. Phys. Chem. A 112, 7296 (2008).
7. G.A. Yeo and T.A. Ford, South African J. Chem. 59, 129 (2006).
8. G.A. Yeo and T.A. Ford, J. Mol. Structure (Theochem) 771, 157 (2006).
9. T.A. Ford, J. Mol. Structure, 924-926, 466 (2009).
10. P. Ramasami and T.A. Ford, J. Mol. Structure (Theochem) 940, 50 (2010).
11. P. Ramasami and T.A. Ford, Can. J. Chem. 88, 716 (2010).
12. P. Ramasami and T.A. Ford, Comput. Theor. Chem. 990, 227 (2012).
13. P. Ramasami and T.A. Ford, J. Mol. Structure 1023, 163 (2012).
14. P. Ramasami and T.A. Ford, J. Mol. Structure 1029, 217 (2012).
15. U. Adhikari and S. Scheiner, J. Phys. Chem. A 116, 3487 (2012).
16. S. Scheiner, Cryst. Eng. Commun. 15, 3119 (2013).
17. K.I. Peterson and W. Klemperer, J. Chem. Phys. 80, 2439 (1984).
18. P.A. Block, M.D. Marshall, L.G. Pedersen, and R.E.Miller, J. Chem. Phys. 96, 7321 (1992).
19. G. Columberg, A. Bauder, N. Heineking, W. Stahl, and J. Makarewicz, Mol. Phys. 93, 215 (1998).
20. L. Fredin, B. Nelander, and G. Ribbegard, Chem. Scripta 7, 11 (1975).
21. T.-L. Tso and E.K.C. Lee, J. Phys. Chem. 89, 1612 (1985).
22. T.-L. Tso and E.K.C. Lee, J. Phys. Chem. 89, 1618 (1985).
23. A. Schriver, L. Schriver-Mazzuoli, P. Chaquin, and E. Dumont, J. Phys. Chem. A 110, 51 (2006).
24. X. Zhang and S.P. Sander, J. Phys. Chem. A 115, 9854 (2011).
25. B. Jönsson, G. Karlström, and H. Wennerström, Chem. Phys. Lett. 30, 58 (1975).
26. M.T. Nguyen and T.-K. Ha, J. Am. Chem. Soc. 106, 599 (1984).
27. J.-Y. Liang and W.N. Lipscomb, J. Am. Chem. Soc. 108, 5051 (1986).
28. W.A. Sokalski, J. Mol. Structure 138, 77 (1986).
29. A.E. Reed, F. Weinhold, L.A. Curtiss, and D.J. Pochatko, J. Chem. Phys. 84, 5687 (1986).
30. G.J.B. Hurst, P.W. Fowler, A.J. Stone, and A.D. Buckingham, Int. J. Quantum Chem. 29, 1223 (1986).
31. M.T. Nguyen, A.J. Hegarty, and T.-K. Ha, J. Mol. Structure 150, 319 (1987).
32. J.A. Damewood, Jr., R.A. Kumpf, and W.C.F. Muhlbauer, J. Phys. Chem. 93, 7640 (1989).
33. J. Makarewicz, T.-K. Ha, and A. Bauder, J. Chem. Phys. 99, 3694 (1993).
34. A.J. Cox, T.A. Ford, and L. Glasser, in Structures and Conformations of Non-rigid Molecules, edited by J. Laane, M. Dakkouri, B. van der Veken, and H. Oberhammer (Kluwer, Dordrecht, The Netherlands, 1993), pp. 391-408.
35. Y. Abashkin, F. Mele, N. Russo, and M. Toscano, Int. J. Quantum Chem. 52, 1011 (1994).
36. A.J. Cox, T.A. Ford, and L. Glasser, J. Mol. Structure (Theochem) 312, 101 (1994).
37. J. Sadlej and P.Mazurek, J. Mol. Structure (Theochem) 337, 129 (1995).
38. M. Kieninger and O.N. Ventura, J. Mol. Structure (Theochem) 390, 157 (1997).
39. J. Sadlej, J.Makarewicz, and G. Chalasinski, J. Chem. Phys. 109, 3919 (1998).
40. A.L. Garden, J.R. Lane, and H.G. Kjaergaard, J. Chem. Phys. 125, 144317 (2006).
41. J.A. Altmann and T.A. Ford, J. Mol. Structure (Theochem) 818, 85 (2007).
42. Y. Tatamitani and T. Ogata, J. Chem. Phys. 121, 9885 (2004).
43. T. Ogata and F.J. Lovas, J. Mol. Spectrosc. 162, 505 (1993).
44. J.K. Rice, L.H. Coudert, K. Matsumura, R.D. Suenram, F.J. Lovas, W. Stahl, D.J. Pauley, and S.G. Kukolich, J. Chem. Phys. 92, 6408 (1990).
45. G.T. Fraser, K.R. Leopold, and W. Klemperer, J. Chem. Phys. 81, 2577 (1984).
46. G.T. Fraser, D.D. Nelson, A. Charo, and W. Klemperer, J. Chem. Phys. 82, 2535 (1985).
47. L. Fredin and B. Nelander, Chem. Phys. 15, 473 (1976).
48. B. Jönsson and B. Nelander, Chem. Phys. 25, 263 (1977).
49. M.J. Wojcik, M. Boczar, and T.A. Ford, Chem. Phys. Lett. 348, 126 (2001).
50. R.D. Amos, N.C. Handy, P.J. Knowles, J.E. Rice, and A.J. Stone, J. Phys. Chem. 89, 2186 (1985).
51. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox, Gaussian-09, Revision A.02. (Gaussian, Inc., Wallingford, CT, 2009).
52. C. Møller and M.S. Plesset, Phys. Rev. 46, 618 (1934).
53. T.H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
54. R.A.Kendall, T.H. Dunning, Jr., and R.J. Harrison, J. Chem. Phys. 96, 6796 (1992).
55. E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
56. K.A. Peterson, D.E. Woon, and T.H. Dunning, Jr., J. Chem. Phys. 100, 7410 (1994).
57. A. Wilson, T. van Mourik, and T.H. Dunning, Jr., J. Mol. Structure (Theochem) 388, 339 (1997).
58. B. Liu and A.D. McLean, J. Chem. Phys. 59, 4557 (1973).
59. S.F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
60. N. Chetty and V.W. Couling, Mol. Phys. 109, 655 (2011).
61. R.L. Shoemaker and W.H. Flygare, Chem. Phys. Lett. 6, 576 (1970).
62. J.K. Wilmshurst, Can. J. Chem. 38, 467 (1960).