Accurate equilibrium structures of fluoro-and chloroderivatives of methane

Molecular Physics

Volumn 112, Issue 22, 2014, Pages 2873-2883

  Vogt, Natalja ^a,b   Demaison, Jean ^a   Rudolph, Heinz Dieter ^a  

^a UNIVERSITY OF ULM   (Germany)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

ab initio; chlorofluoromethanes; chloromethanes; equilibrium structure; fluoromethanes; semi experimental structure

Indexed keywords

ELECTRONIC STRUCTURE; MOLECULES; NUMERICAL METHODS;

AB INITIO; CHLOROFLUOROMETHANES; CHLOROMETHANES; EQUILIBRIUM STRUCTURES; FLUOROMETHANES;

CHLORINE COMPOUNDS;

EID: 84913610223     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2014.915067     Document Type: Article

References (90)

1. J. Demaison, J. Breidung,W. Thiel, andD. Papousek, Struct. Chem. 10, 129 (1999).
2. J. Demaison, L. Margulès, and J.E. Boggs, Struct. Chem. 14, 159 (2003).
3. J.Breidung, J. Cosleoú, J. Demaison, K. Sarka, andW. Thiel, Mol. Phys. 102, 1827 (2004).
4. J. Demaison, J. Mol. Spectrosc. 251, 217 (2008).
5. S. Brodersen, J. Mol. Spectrosc. 145, 331 (1991).
6. S.S. Seo, J.D. Ewbank, and A.A. Ischenko, J. Korean Chem. Soc. 49, 521 (2005).
7. S.S. Seo and J.D. Ewbank, J. Korean Chem. Soc. 48, 339 (2004).
8. A.P. Charmet, P. Stoppa, N. Tasinato, S. Giorgianni, V. Barone, M. Biczysko, J. Bloino, C. Cappelli, I. Carnimeo, and C. Puzzarini, J. Chem. Phys. 139, 1643021 (2013).
9. P. Pulay,W.Meyer, and J.E. Boggs, J. Chem. Phys. 68, 5077 (1978).
10. 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).
11. J.Vázquez and J.F. Stanton in Equilibrium Molecular Structures, edited by J. Demaison, J.E. Boggs, and A.G. Császár (CRC Press, Boca Raton, FL, 2011), pp. 53-87.
12. G.D. Purvis, III and R.J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
13. K. Raghavachari, G.W. Trucks, J.A. Pople, andM.A. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
14. K.A. Peterson and T.H. Dunning, Jr., J. Chem. Phys. 117, 10548 (2002).
15. H.-J. Werner, P.J. Knowles, R. Lindh, F.R. Manby, M. Schütz, P. Celani, T. Korona, A. Mitrushenkov, G. Rauhut, 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, G. Hetzer, T. Hrenar, G. Knizia, C. Köppl, Y. Liu, A.W. Lloyd, R.A. Mata, A.J. May, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, K. Pflüger, R. Pitzer, M. Reiher, U. Schumann, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, A. Wolf, MOLPRO, a package of ab initio programs, version 2009.1;
16. H-J. Werner, P.J. Knowles, G. Knizia, F.R.Manby, and M. Schütz, WIREs Comput. Mol. Sci. 2, 242 (2012).
17. S. Coriani, D. Marchesan, J. Gauss, C. Hättig, T. Helgaker, and P. Jørgensen, J. Chem. Phys. 123, 1841071 (2005).
18. N. Vogt, R. Rudert, A.N. Rykov, N.M. Karasev, I.F. Shishkov, and J. Vogt, Struct. Chem. 22, 287 (2011).
19. S. Konaka, M. Takeuchi, and M. Kimura, J. Mol. Struct. 131, 317 (1985).
20. R.W. Davis, M.C.L. Gerry, and C.J. Marsden, J. Mol. Spectrosc. 101, 167 (1983).
21. L.S. Bartell, J.Chem.Phys. 38, 1827 (1963).
22. K. Kuchitsu and M. Nakata, in Stereochemical Applications of Gas-phase Electron Diffraction, edited by I. Hargittai and M. Hargittai (VCH Publishers Inc., Weinheim, 1988), pp. 227-263.
23. L. Margulès, J. Demaison, and J.E. Boggs, J. Phys. Chem. A 103, 7632 (1999).
24. E. Hirota, J. Mol. Spectrosc. 71, 145 (1978).
25. J.L. Duncan, J. Mol. Struct. 158, 169 (1987).
26. R.J. Berry and M.D. Harmony, Struct. Chem. 1, 49 (1990).
27. C. Puzzarini, J. Phys. Chem. A 113, 14530 (2009).
28. C. Møller and M.S. Plesset, Phys. Rev. 46, 618 (1934).
29. 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, T. Keith, 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, GAUSSIAN09, Rev.C.01 (Gaussian Inc., Wallingford, CT, 2010).
30. R.A.Kendall, T.H. Dunning, and J. Harrison, J. Chem. Phys. 96, 6796 (1992).
31. J.F. Stanton, Mol. Phys. 97, 841 (1999).
32. N. Vogt, J. Vogt, and J. Demaison, J. Mol. Struct. 988, 119 (2011).
33. H.D. Rudolph, J. Demaison, and A.G. Császár, J. Phys. Chem. A 117, 12769 (2013).
34. W.D. Allen, E. Czinki, and A.G. Császár, Chem. Eur. J. 10, 4512 (2004).
35. C. Puzzarini, G. Cazzoli, A. Baldacci, A. Baldan, C. Michaux, and J. Gauss, J. Chem. Phys. 110, 1643021 (2007).
36. D.C. McKean, M.M. Law, P. Groner, A.R. Conrad, M.J. Tubergen, D. Feller, M. Moore, and N.C. Craig, J. Phys. Chem. 114, 9309 (2010).
37. C. Puzzarini and V. Barone, Phys. Chem. Chem. Phys. 13, 7189 (2011).
38. J. Demaison, H.D. Rudolph, and A.G. Császár, Mol. Phys. 111, 1539 (2013).
39. N. Vogt, L.S. Khaikin, O.E. Grikina, and A.N. Rykov, J. Mol. Struct. 1050, 114 (2013).
40. N. Vogt, I.I. Marochkin, A.N. Rykov, and O.V. Dorofeeva, J. Phys. Chem. A 117, 11374 (2013).
41. W. Kohn and L.J. Sham, Phys. Rev. A 140, 1133 (1965).
42. A.D. Becke, J. Chem. Phys. 98, 5648 (1993).
43. C.T. Lee, W.T. Yang, and R.G. Parr, Phys. Rev. B 37, 785 (1988).
44. T.H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
45. T.H. Dunning, Jr., K.A. Peterson, andA.K.Wilson, J. Chem. Phys. 114, 9244 (2001).
46. I.M. Mills, in Molecular Spectroscopy: Modern Research, edited by K.N. Rao and C.W. Mathews (Academic Press, New York, 1972), pp. 115-140.
47. W. Gordy and Cook, R.L., in MicrowaveMolecular Spectra, edited by W. West (Wiley, New York, 1984), Chap. 11.
48. L. Martinache, J. Burie, J. Demaison, and I.Merke,Z. Naturforsch. A 42, 846 (1987).
49. M. Carlotti, G.D. Nivellini, F. Tullini, and B. Carli, J. Mol. Spectrosc. 132, 158 (1988).
50. M.N. Deo and K. Kawaguchi, J. Mol. Spectrosc. 196, 212 (1999).
51. R. D'Cunha, M.N. Deo, and K. Kawaguchi, J. Mol. Spectrosc. 213, 46 (2002).
52. E. Hirota and M. Sahara, J. Mol. Spectrosc. 56, 21 (1975).
53. R.P. Blickensderfer, J.H.S. Wang, and W.H. Flygare, J. Chem. Phys. 51, 3196 (1969).
54. R.J. Myers and W.D. Gwinn, J. Chem. Phys. 20, 1420 (1952).
55. M.D. Harmony, S.N. Mathur, and S.J. Merdian, J. Mol. Spectrosc. 75, 144 (1979);
56. R.W. Davis, A.G. Robiette, and M.C.L. Gerry, J.Mol. Spectrosc. 85, 399 (1981).
57. N. Muller, J. Am. Chem. Soc. 75, 860 (1953).
58. S. Blanco, A. Lesarri, J.C. López, J.L. Alonso, and A. Guarnieri, J. Mol. Spectrosc. 174, 397 (1995).
59. C. Puzzarini, R. Tarroni, and P. Palmieri, Spectrochim. Acta A 53, 1123 (1997).
60. D.A. Belsley, Conditioning Diagnostics (Wiley, New York, 1991).
61. J. Demaison, in Equilibrium Molecular Structures, edited by J. Demaison, J.E. Boggs, and A.G. Császár (CRC Press, Boca Raton, FL, 2011), pp. 29-52.
62. J.M.L. Martin, Chem. Phys. Lett. 242, 343 (1995).
63. J.M.L. Martin and O. Uzan, Chem. Phys. Lett. 282, 16 (1998).
64. D.T. Cramb, Y. Bos, H.M. Jemson, M.C.L. Gerry, and C.J. Marsden, J. Mol. Struct. 190, 387 (1988).
65. S. Blanco,A. Lesarri, J.C. López, J.L. Alonso, A. Guarnieri, Z. Naturforsch. A 51, 129 (1996).
66. Z. Kisiel, J.L. Alonso, S. Blanco, G. Cazzoli, J.M. Colmont, G. Cotti, G. Graner, J.C. López, I. Merke, and L. Pszczółkowski, J. Mol. Spectrosc. 184, 150 (1997).
67. P. Palmieri, R. Tarroni, M.M. Hühn, N.C. Handy, and A. Willetts, Chem. Phys. 190, 327 (1995).
68. G.T. Fraser, J. Domenech, M.-L. Junttila, and A.S. Pine, J. Mol. Spectrosc. 152, 307 (1992).
69. J. Demaison and H.D. Rudolph, J. Mol. Spectrosc. 248, 66 (2008).
70. D.C. McKean, Chem. Soc. Rev. 7, 399 (1978).
71. O.I. Baskakov, S.F. Dyubko, A.A. Katrich, V.V. Ilyushin, and E.A. Alekseev, J. Mol. Spectrosc. 199, 26 (2000).
72. A. De Luis, J.C. López, A. Guarnieri, and J.L. Alonso, J. Mol. Spectrosc. 413-414, 249 (1997).
73. E.A. Robinson, S.A. Johnson, T.H. Tang, and R.J. Gillespie, Inorg. Chem. 36, 3022 (1997).
74. E.A. Robinson and R.J. Gillespie, Inorg. Chem. 42, 3865 (2003).
75. R.J. Gillespie and P.L.A. Popelier, Chemical Bonding and Molecular Geometry (Oxford University Press, Oxford, 2001).
76. V. Schomaker and D.P. Stevenson, J. Am. Chem. Soc. 63, 37 (1941).
77. V. Typke, M. Dakkouri, and H. Oberhammer, J. Mol. Struct. 44, 85 (1978).
78. J. Demaison and A.G. Császár, J. Mol. Struct. 1023, 7 (2012).
79. J. Demaison, A. Perrin, and H. Bürger, J. Mol. Spectrosc. 221, 47 (2003).
80. J. Demaison, J. Mol. Spectrosc. 239, 201 (2006).
81. R.F.W. Bader, Atoms in Molecules: A Quantum Theory (Clarendon Press, Oxford, 1990).
82. J. Cioslowski, A. Nanayakkara, and M. Challacombe, Chem. Phys. Lett. 203, 137 (1993).
83. J. Cioslowski and P.R. Surján, J. Mol. Struct. (Theochem) 255, 9 (1992).
84. J. Cioslowski and B.B. Stefanov, Mol. Phys. 84, 707 (1995).
85. B.B. Stefanov and J. Cioslowski, J. Comp. Chem. 16, 1394 (1995).
86. J. Cioslowski and S.T.Mixon, J. Am. Chem. Soc. 113, 4142 (1991).
87. J. Cioslowski, Chem. Phys. Lett. 194, 73 (1992).
88. J. Cioslowski and A. Nanayakkara, Chem. Phys. Lett. 219, 151 (1994).
89. J. Demaison, H. Møllendal, A. Perrin, J. Orphal, F. Kwabia Tchana, H.D. Rudolph, and F. Willaert, J. Mol. Spectrosc. 232, 174 (2005).
90. J. Demaison, J.E. Boggs, and H.D. Rudolph, J. Mol. Struct. 695-696, 145 (2004).