Fully analytical integration over the 3D volume bounded by the β sphere in topological atoms

Journal of Physical Chemistry A

Volumn 115, Issue 45, 2011, Pages 13169-13179

  Popelier, Paul L A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

3-D INTEGRATION; ANALYTICAL INTEGRATION; ATOMIC BASINS; ATOMIC CHARGE; ATOMIC PROPERTIES; D-FUNCTION; GAUSSIANS; HF/6-31G; MULTIPOLE MOMENTS; P-FUNCTION; QUADRUPOLES; S FUNCTION;

ALGORITHMS; AMINO ACIDS; ATOMS; CHEMICAL BONDS; INTEGRATION; MOLECULAR ORBITALS; THREE DIMENSIONAL; TIN; TOPOLOGY;

SPHERES;

CRAMBIN PROTEIN, CRAMBE ABYSSINICA; GLYCINE; TIN; VEGETABLE PROTEIN;

ALGORITHM; ARTICLE; CHEMISTRY; QUANTUM THEORY;

ALGORITHMS; GLYCINE; PLANT PROTEINS; QUANTUM THEORY; TIN;

EID: 80855128967     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp206223g     Document Type: Article

References (62)

1. Bader, R. F. W.; Anderson, S. G.; Duke, A. J. J. Am. Chem. Soc. 1979, 101, 1389
2. Bader, R. F. W. Atoms in Molecules. A Quantum Theory; Oxford University Press: Oxford, Great Britain, 1990.
3. Bader, R. F. W. J. Phys. Chem. A 2009, 113, 10391
4. García-Revilla, M.; Popelier, P. L. A.; Francisco, E.; Martín-Pendás, A. J. Chem. Theory Comput. 2011, 7, 1704
5. Runtz, G. R.; Bader, R. F. W.; Messer, R. R. Can. J. Chem. 1977, 55, 3040
6. Bader, R. F. W.; Beddall, P. M. J. Am. Chem. Soc. 1973, 95, 305
7. Bader, R. F. W.; Beddall, P. M. J. Chem. Phys. 1972, 56, 3320
8. Bader, R. F. W.; Beddall, P. M.; Cade, P. E. J. Am. Chem. Soc. 1971, 93, 3095
9. Bader, R. F. W. Acc. Chem. Res. 1985, 18, 9
10. Popelier, P. L. A.; Aicken, F. M.; O'Brien, S. E. Atoms in Molecules. In Chemical Modelling: Applications and Theory; Hinchliffe, A., Ed.; Vol. 1 RSC Specialist Periodical Report; Royal Society of Chemistry: London, Great Britain, 2000; Chapter 3, pp 143-198.
11. Popelier, P. L. A.; Smith, P. J. Quantum Topological Atoms. In Chemical Modelling: Applications and Theory; Hinchliffe, A., Ed.; Vol. 2, RSC Specialist Periodical Report; Royal Society of Chemistry: London, Great Britain, 2002; Chapter 8, pp. 391-448.
12. Mills, M. J. L.; Popelier, P. L. A. Comput. Theo. Chem. 2011, 975, 42
13. Mills, M. J. L.; Popelier, P. L. A. Theor. Chem. Acc. 2011, in press.
14. Handley, C. M.; Hawe, G. I.; Kell, D. B.; Popelier, P. L. A. Phys. Chem. Chem. Phys. 2009, 11, 6365
15. Handley, C. M.; Popelier, P. L. A. J. Chem. Theory Comput. 2009, 5, 1474
16. Biegler-Koenig, F. W.; Nguyen-Dang, T. T.; Tal, Y.; Bader, R. F. W.; Duke, A. J. J. Phys. B 1981, 14, 2739
17. Biegler-Koenig, F. W.; Bader, R. F. W.; Tang, T. H. J. Comput. Chem. 1982, 3, 317
18. Biegler-Koenig, F. J. Comput. Chem. 2000, 21, 1040
19. Biegler-Koenig, F. W.; Schoenbohm, J.; Bayles, D. J. Comput. Chem. 2001, 22, 545
20. Biegler-Koenig, F. W.; Schoenbohm, J. J. Comput. Chem. 2002, 23, 1489
21. Popelier, P. L. A. Comput. Phys. Commun. 1996, 93, 212
22. Popelier, P. L. A. Mol. Phys. 1996, 87, 1169
23. Popelier, P. L. A. Chem. Phys. Lett. 1994, 228, 160
24. AIMAll, Version 11.05.16; Todd A. Keith, http://aim.tkgristmill.com, 1997-2010.
25. Stefanov, B. B.; Cioslowski, J. J. Comput. Chem. 1995, 16, 1394
26. Pendas, A. M.; Costales, A.; Luana, V. Phys. Rev. B 1997, 55, 4275
27. Otero-de-la-Roza, A.; Blanco, M. A.; Martín Pendás, A.; Luaña, V. (2009, 180, 157.
28. Pendas, A. M.; Blanco, M. A.; Francisco, E. J. Chem. Phys. 2004, 120, 4581
29. Blanco, M. A.; Pendas, A. M.; Francisco, E. J. Chem. Theor. Comput. 2005, 1, 1096
30. Otero-de-la-Roza, A.; Luana, V. J. Comput. Chem. 2011, 32, 291
31. Malcolm, N. O. J.; Popelier, P. L. A. J. Comput. Chem. 2003, 24, 1276
32. Malcolm, N. O. J.; Popelier, P. L. A. Faraday Discuss. 2003, 124, 353
33. Silvi, B.; Savin, A. Nature (London) 1994, 371, 683
34. Noury, S.; Krokidis, X.; Fuster, F.; Silvi, B. Comput. Chem. 1999, 23, 597
35. Gatti, C.; Saunders, V. R.; Roetti, C. J. Chem. Phys. 1994, 101, 10686
36. Dovesi, R.; Orlando, R.; Civalleri, B.; Roetti, C.; Saunders, V. R.; Zicovich-Wilson, C. M. Z. Kristallogr. 2005, 220, 571
37. Souhassou, M.; Blessing, R. H. J. Appl. Crystallogr. 1999, 32, 210
38. Stash, A.; Tsirelson, V. J. Appl. Crystallogr. 2002, 35, 371
39. Katan, C.; Rabiller, P.; Lecomte, C.; Guezo, M.; Oisona, V.; Souhassou, M. J. Appl. Crystallogr. 2003, 36, 65
40. Rabiller, P.; Souhassou, M.; Katan, C.; Gatti, C.; Lecomte, C. J. Phys. Chem. Solids 2004, 65, 1951
41. Aray, Y.; Rodriguez, J.; Lopez-Boada, R. J. Phys. Chem. A 1997, 101, 2178
42. Henkelman, G.; Arnaldsson, A.; Jonsson, H. Comput. Mater. Sci. 2006, 36, 354
43. Tang, W.; Sanville, E.; Henkelman, G. J. Phys.: Condens. Matter 2009, 21, 084204
44. Rodriguez, J. I.; Köster, A. M.; Ayers, P. W.; Santos-Valle, A.; Vela, A.; Merino, G. J. Comput. Chem. 2009, 30, 1082
45. Yu, M.; Trinkle, D. R. J. Chem. Phys. 2011, 134, 064111
46. Uberuaga, B. P.; Batista, E. R.; Jonsson, H. J. Chem. Phys. 1999, 111, 10664
47. Rafat, M.; Popelier, P. L. A. J. Comput. Chem. 2007, 28, 2602
48. Popelier, P. L. A.; Bremond, E. A. G. Int. J. Quantum Chem. 2009, 109, 2542
49. Popelier, P. L. A. Quantum Chemical Topology: on Bonds and Potentials. In Structure and Bonding. Intermolecular Forces and Clusters; Wales, D. J., Ed.; Springer: Heidelberg, Germany, 2005; Vol. 115, p 1.
50. Bohorquez, H. J.; Boyd, R. J.; Matt, C. F. Int. J. Quantum Chem. 2010, not supplied.
51. Bohorquez, H. J.; Boyd, R. J. Theor. Chem. Acc. 2010, 127, 393
52. Johnson, E. R.; Keinan, S.; Mori-Sanchez, P.; Contreras-Garcia, J.; Cohen, A. J.; Yang, W. J. Am. Chem. Soc. 2010, 132, 6498
53. Biegler-Koenig, F. W.; Nguyen-Dang, T. T.; Tal, Y.; Bader, R. F. W.; Duke, A. J. J. Phys. B 1981, 14, 2739
54. Price, S. L.; Stone, A. J.; Alderton, M. Mol. Phys. 1984, 52, 987
55. Stone, A. J. The Theory of Intermolecular Forces; Clarendon Press: Oxford, Great Britain, 1996.
56. Laidig, K. E. J. Phys. Chem. 1993, 97, 12760
57. Kaufmann, K.; Baumeister, W. J. Phys. B 1989, 22, 1
58. Solano, C. J. F.; Pendás, A. M.; Francisco, E.; Blanco, M. A.; Popelier, P. L. A. J. Chem. Phys. 2010, 132, 194110
59. Cruz, S. A.; Soullard, J. Int. J. Quantum Chem. 2001, 83, 271
60. Su, Z. W.; Coppens, P. Acta Crystallogr. 1994, A50, 636
61. Mathematica; Wolfram Research, Inc.: Champaign, IL, U.S.A., 2008.
62. Lebedev, V. I.; Laikov, D. N. Dokl. Math. 1999, 59, 477