Assessing the accuracy of SAPT(DFT) interaction energies by comparison with experimentally derived noble gas potentials and molecular crystal lattice energies

ChemPhysChem

Volumn 13, Issue 17, 2012, Pages 3981-3988

  Bordner, Andrew J ^a  

^a MAYO CLINIC   (United States)

Author keywords

crystal structures; density functional calculations; Ewald summation; sublimation enthalpy; symmetry adapted perturbation theory

Indexed keywords

INERT GAS;

ARTICLE; CHEMISTRY; CONFORMATION; DIMERIZATION; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

DIMERIZATION; MOLECULAR CONFORMATION; NOBLE GASES; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 84870488500     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201200469     Document Type: Article

References (81)

1. A. J. Misquitta, K. Szalewicz, Chem. Phys. Lett. 2002, 357, 301-306.
2. A. J. Misquitta, B. Jeziorski, K. Szalewicz, Phys. Rev. Lett. 2003, 91, 033201.
3. A. J. Misquitta, R. Podeszwa, B. Jeziorski, K. Szalewicz, J. Chem. Phys. 2005, 123, 214103.
4. R. Podeszwa, R. Bukowski, K. Szalewicz, J. Phys. Chem. A 2006, 110, 10345-10354.
5. R. Podeszwa, K. Szalewicz, Chem. Phys. Lett. 2005, 412, 488-493.
6. K. E. Riley, M. Pitonak, P. Jurecka, P. Hobza, Chem. Rev. 2010, 110, 5023-5063.
7. A. Hesselmann, G. Jansen, M. Schutz, J. Chem. Phys. 2005, 122, 014103.
8. A. Hesselmann, G. Jansen, Chem. Phys. Lett. 2002, 357, 464-470.
9. A. Hesselmann, G. Jansen, Chem. Phys. Lett. 2002, 362, 319-325.
10. A. Hesselmann, G. Jansen, Chem. Phys. Lett. 2003, 367, 778-784.
11. R. Bukowski, K. Szalewicz, G. Groenenboom, A. van der Avoird, J. Chem. Phys. 2006, 125, 044301.
12. R. Podeszwa, R. Bukowski, B. M. Rice, K. Szalewicz, Phys. Chem. Chem. Phys. 2007, 9, 5561-5569.
13. R. Podeszwa, B. M. Rice, K. Szalewicz, Phys Chem. Chem. Phys. 2009, 11, 5512-5518.
14. H. J. Song, F. Huang, EPL 2011, 95, 53001.
15. A. J. Misquitta, G. W. Welch, A. J. Stone, S. L. Price, Chem. Phys. Lett. 2008, 456, 105-109.
16. D. E. Taylor, F. Rob, B. M. Rice, R. Podeszwa, K. Szalewicz, Phys Chem. Chem. Phys. 2011, 13, 16629-16636.
17. S. Kristyán, P. Pulay, Chem. Phys. Lett. 1994, 229, 175-180.
18. J. M. Pérez-Jordá, A. D. Becke, Chem. Phys. Lett. 1995, 233, 134-137.
19. P. Hobza, J. Sponer, T. Reschel, J. Comput. Chem. 1995, 16, 1315-1325.
20. T. Van Mourik, A. K. Wilson, T. H. Dunning, Jr., Mol. Phys. 1999, 96, 529-547.
21. S. F. Boys, F. Bernardi, Mol. Phys. 1970, 19, 553-566.
22. J. van Lenthe, J. van Duijnevelt-van de Rijdt, F. van Duijneveldt, in Weakly bonded systems, Vol. 69 (Eds.:, I. Prigogine, S. A. Rice,), Wiley, New York, 1987, pp. 521-566.
23. R. A. Aziz, F. R. W. McCourt, C. C. K. Wong, Mol. Phys. 1987, 61, 1487-1511.
24. M. Keil, L. J. Danielson, P. J. Dunlop, J. Chem. Phys. 1991, 94, 296-309.
25. R. A. Aziz, M. J. Slaman, Chem. Phys. 1989, 130, 187-194.
26. D. A. Barrow, R. A. Aziz, J. Chem. Phys. 1988, 89, 6189-6194.
27. R. A. Aziz, M. J. Slaman, J. Chem. Phys. 1990, 92, 1030-1035.
28. R. Boese, H.-C. Weiss, D. Bläser, Angew. Chem. 1999, 111, 1042-1045
29. Angew. Chem. Int. Ed. 1999, 38, 988-992.
30. E. D. Stevens, Acta Crystallogr. Sect. B 1978, 34, 544-551.
31. D. Zobel, P. Luger, W. Dreissig, T. Koritsanszky, Acta Crystallogr. Sect. B 1992, 48, 837-848.
32. G. A. Jeffrey, J. R. Ruble, R. K. McMullan, J. A. Pople, Proc. R. Soc. London Ser. A 1987, 414, 47-57.
33. B. M. Craven, R. K. McMullan, J. D. Bell, H. C. Freeman, Acta Crystallogr. B 1977, 33, 2585-2589.
34. S. G. Lias, J. F. Liebman, Ion Energetics Data in NIST Chemistry WebBook, NIST Standard Reference Database Number 69 (Eds.:, P.J. Linstrom and W.G. Mallard,), National Institute of Standards and Technology, Gaithersburg, 2012, (http://webbook.nist.gov/chemistry/).
35. R. Bukowski, W. Cencek, P. Jankowski, B. Jeziorski, M. Jeziorska, S. A. Kucharski, V. F. Lotrich, A. J. Misquitta, R. Moszynski, K. Patkowski, R. Podeszwa, S. Rybak, K. Szalewicz, H. L. Williams, R. J. Wheatley, P. E. S. Wormer, P. S. Zuchowski, SAPT2008: An ab initio program for many-body symmetry-adapted perturbation theory calculations of intermolecular interaction energies, 2008. Available from http://www.physics.udel.edu/~szalewic/SAPT/SAPT. html.
36. DALTON, a molecular electronic structure program, Release 2.0, 2005.
37. C. Adamo, V. Barone, J. Chem. Phys. 1999, 110, 6158-6170.
38. D. J. Tozer, N. C. Handy, J. Chem. Phys. 1998, 109, 10180.
39. D. J. Tozer, R. D. Amos, N. C. Handy, B. O. Roos, L. Serrano-Andres, Mol. Phys. 1999, 97, 859-868.
40. R. Bukowski, R. Podeszwa, K. Szalewicz, Chem. Phys. Lett. 2005, 414, 111-116.
41. F. Weigend, A. Kohn, C. Hattig, J. Chem. Phys. 2002, 116, 3175-3183.
42. H. L. Williams, E. M. Mas, K. Szalewicz, B. Jeziorski, J. Chem. Phys. 1995, 103, 7374-7391.
43. K. Patkowski, K. Szalewicz, J. Chem. Phys. 2006, 125, 154107.
44. T. H. Dunning, J. Chem. Phys. 1989, 90, 1007-1023.
45. P. P. Ewald, Ann. Phys. 1921, 369, 253-287.
46. W. Smith in Point Multipoles in the Ewald Summation (Revisited), CCP5 Newsletter No. 46, October 1998, pp. 18-30, (http://www.ccp5.ac.uk//newsletter index.shtml).
47. A. Aguado, P. A. Madden, J. Chem. Phys. 2003, 119, 7471-7483.
48. T. Laino, J. Hutter, J. Chem. Phys. 2008, 129, 074102.
49. J. Stenhammar, M. Trulsson, P. Linse, J. Chem. Phys. 2011, 134, 224104.
50. A. J. Stone, Chem. Phys. Lett. 1981, 83, 233-239.
51. A. J. Stone, M. Alderton, Mol. Phys. 1985, 56, 1047-1064.
52. A. J. Stone, GDMA (Distributed Multipoles from Gaussian Wavefunctions), Ver. 2.2.03, 2007. Available from http://www.stone.ch.cam.ac.uk/programs.html.
53. A. J. Misquitta, A. J. Stone, CamCASP (Cambridge package for Calculation of Anisotropic Site Properties), 2010. Available from http://www-stone.ch.cam. ac.uk/programs.html.
54. M. J. Allen, D. J. Tozer, J. Chem. Phys. 2000, 113, 5185-5192.
55. A. J. Misquitta, A. J. Stone, J. Chem. Theory Comput. 2008, 4, 7-18.
56. A. J. Misquitta, A. J. Stone, S. L. Price, J. Chem. Theory Comput. 2008, 4, 19-32.
57. G. W. Welch, P. G. Karamertzanis, A. J. Misquitta, A. J. Stone, L. S. Price, J. Chem. Theory Comput. 2008, 4, 522-532.
58. R. Bukowski, J. Sadlej, B. Jeziorski, P. Jankowski, K. Szalewicz, S. A. Kucharski, H. L. Williams, B. M. Rice, J. Chem. Phys. 1999, 110, 3785-3803.
59. A. Halkier, T. Helgaker, P. Jorgensen, W. Klopper, H. Koch, J. Olsen, A. Wilson, Chem. Phys. Lett. 1998, 286, 243-252.
60. T. Helgaker, W. Klopper, H. Koch, J. Noga, J. Chem. Phys. 1997, 106, 9639-9646.
61. J. Rezác, P. Hobza, J. Chem. Theory Comput. 2011, 7, 685-689.
62. G. J. O. Beran, K. Nanda, J. Phys. Chem. Lett. 2010, 1, 3480-3487.
63. S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, J. Chem. Phys. 2006, 124, 114304.
64. P. Hobza, H. L. Selzle, E. W. Schlag, J. Phys. Chem. 1996, 100, 18790-18794.
65. S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, K. Tanabe, J. Am. Chem. Soc. 2002, 124, 104-112.
66. S. Tsuzuki, T. Uchimaru, K. Matsumura, M. Mikami, K. Tanabe, Chem. Phys. Lett. 2000, 319, 547-554.
67. W. Acree Jr., J. S. Chickos, J. Phys. Chem. Ref. Data 2010, 39, 1-942.
68. A. Bondi, J. Chem. Eng. Data 1963, 8, 371.
69. H. G. M. De Wit, J. C. Van Miltenberg, C. G. DeKruif, J. Chem. Thermodyn. 1983, 15, 651.
70. H. Ha, J. A. Morrison, E. L. Richards, J. Chem. Soc. Faraday Trans. 1 1976, 1, 1051.
71. P. Jiménez, M. V. Roux, C. Turrion, F. Gomis, J. Chem. Thermodyn. 1987, 19, 985-992.
72. C. N. Tam, P. Bour, J. Eckert, F. R. Trouw, J. Phys. Chem. A 1997, 101, 5877-5884.
73. S. T. King, J. Phys. Chem. 1971, 75, 405-410.
74. E. Ganeshsrinivas, D. N. Sathyanarayana, K. Machida, Y. Miwa, J. Mol. Struct. THEOCHEM 1996, 361, 217-227.
75. T. Uno, K. Machide, Y. Saito, Bull. Chem. Soc. Jpn. 1969, 42, 897-904.
76. T. Uno, K. Machida, Y. Saito, Spectrochim Acta A 1971, 27.
77. R. Podeszwa, B. M. Rice, K. Szalewicz, Phys. Rev. Lett. 2008, 101, 115503.
78. M. Nakamura, T. Miyazawa, J. Chem. Phys. 1969, 51, 3146-3147.
79. G. M. Day, S. L. Price, M. Leslie, J. Phys. Chem. B 2003, 107, 10919-10933.
80. C. D. Sherrill, T. Takatani, E. G. Hohenstein, J. Phys. Chem. A 2009, 113, 10146-10159.
81. A. L. Ringer, C. D. Sherrill, Chem. Eur. J. 2008, 14, 2542-2547.