A convergent multipole expansion for 1,3 and 1,4 Coulomb interactions

Journal of Chemical Physics

Volumn 124, Issue 14, 2006, Pages

  Rafat, M ^a   Popelier, P L A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; ELECTROSTATICS; MATHEMATICAL MODELS; QUANTUM THEORY; TOPOLOGY;

COULOMB INTERACTIONS; MULTIPOLE EXPANSION; TORSION ANGLES;

HIGH ENERGY PHYSICS;

EID: 34547853487     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2186993     Document Type: Article

References (35)

1. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989); P. Salvador, M. Duran, and I. Mayer, J. Chem. Phys. 0021-9606 10.1063/1.1381407 115, 1153 (2001); M. A. Blanco, A. M. Pendas, and E. Francisco, J. Chem. Theory Comput. 1, 1096 (2005).
2. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989); P. Salvador, M. Duran, and I. Mayer, J. Chem. Phys. 0021-9606 10.1063/1.1381407 115, 1153 (2001); M. A. Blanco, A. M. Pendas, and E. Francisco, J. Chem. Theory Comput. 1, 1096 (2005).
3. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989); P. Salvador, M. Duran, and I. Mayer, J. Chem. Phys. 0021-9606 10.1063/1.1381407 115, 1153 (2001); M. A. Blanco, A. M. Pendas, and E. Francisco, J. Chem. Theory Comput. 1, 1096 (2005).
4. A. M. Pendas, M. A. Blanco, and E. Fransisco, J. Chem. Phys. 0021-9606 10.1063/1.1645788 120, 4581 (2004); A. M. Pendas, E. Francisco, and M. A. Blanco, J. Comput. Chem. 26, 344 (2005).
5. A. M. Pendas, M. A. Blanco, and E. Fransisco, J. Chem. Phys. 0021-9606 10.1063/1.1645788 120, 4581 (2004); A. M. Pendas, E. Francisco, and M. A. Blanco, J. Comput. Chem. 26, 344 (2005).
6. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, Oxford, 1990); R. F. W. Bader, Chem. Rev. (Washington, D.C.) 91, 893 (1991); P. L. A. Popelier, Atoms in Molecules: An Introduction (Pearson, London, Great Britain, 2000); in Structure and Bonding: Intermolecular Forces and Clusters, edited by, D. J. Wales, (Springer, Heidelberg, Germany, 2005), Vol. 115, p. 1; P. L. A. Popeller and P. J. Smith, in Chemical Modelling: Applications and Theory, Royal Society of Chemistry Specialist Periodical Report, Vol. 2, edited by, A. Hinchllffe, (The Royal Society of Chemistry, Cambridge, Great Britain, 2002), Chap., pp. 391-448.
7. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, Oxford, 1990); R. F. W. Bader, Chem. Rev. (Washington, D.C.) 91, 893 (1991); P. L. A. Popelier, Atoms in Molecules: An Introduction (Pearson, London, Great Britain, 2000); in Structure and Bonding: Intermolecular Forces and Clusters, edited by, D. J. Wales, (Springer, Heidelberg, Germany, 2005), Vol. 115, p. 1; P. L. A. Popeller and P. J. Smith, in Chemical Modelling: Applications and Theory, Royal Society of Chemistry Specialist Periodical Report, Vol. 2, edited by, A. Hinchllffe, (The Royal Society of Chemistry, Cambridge, Great Britain, 2002), Chap., pp. 391-448.
8. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, Oxford, 1990); R. F. W. Bader, Chem. Rev. (Washington, D.C.) 91, 893 (1991); P. L. A. Popelier, Atoms in Molecules: An Introduction (Pearson, London, Great Britain, 2000); in Structure and Bonding: Intermolecular Forces and Clusters, edited by, D. J. Wales, (Springer, Heidelberg, Germany, 2005), Vol. 115, p. 1; P. L. A. Popeller and P. J. Smith, in Chemical Modelling: Applications and Theory, Royal Society of Chemistry Specialist Periodical Report, Vol. 2, edited by, A. Hinchllffe, (The Royal Society of Chemistry, Cambridge, Great Britain, 2002), Chap., pp. 391-448.
9. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, Oxford, 1990); R. F. W. Bader, Chem. Rev. (Washington, D.C.) 91, 893 (1991); P. L. A. Popelier, Atoms in Molecules: An Introduction (Pearson, London, Great Britain, 2000); in Structure and Bonding: Intermolecular Forces and Clusters, edited by, D. J. Wales, (Springer, Heidelberg, Germany, 2005), Vol. 115, p. 1; P. L. A. Popeller and P. J. Smith, in Chemical Modelling: Applications and Theory, Royal Society of Chemistry Specialist Periodical Report, Vol. 2, edited by, A. Hinchllffe, (The Royal Society of Chemistry, Cambridge, Great Britain, 2002), Chap., pp. 391-448.
10. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, Oxford, 1990); R. F. W. Bader, Chem. Rev. (Washington, D.C.) 91, 893 (1991); P. L. A. Popelier, Atoms in Molecules: An Introduction (Pearson, London, Great Britain, 2000); in Structure and Bonding: Intermolecular Forces and Clusters, edited by, D. J. Wales, (Springer, Heidelberg, Germany, 2005), Vol. 115, p. 1; P. L. A. Popeller and P. J. Smith, in Chemical Modelling: Applications and Theory, Royal Society of Chemistry Specialist Periodical Report, Vol. 2, edited by, A. Hinchllffe, (The Royal Society of Chemistry, Cambridge, Great Britain, 2002), Chap., pp. 391-448.
11. A. Volkov, T. Koritsanszky, and P. Coppens, Chem. Phys. Lett. 391, 170 (2004).
12. A. J. Stone, Chem. Phys. Lett. 83, 233 (1981).
13. M. J. Dudek and J. W. Ponder, J. Comput. Chem. 16, 791 (1995).
14. W. T. M. Mooij and F. J. J. Leusen, Phys. Chem. Chem. Phys. 3, 5063 (2001).
15. G. M. Day, W. D. S. Motherwell, and W. Jones, Cryst. Growth Des. 5, 1023 (2005).
16. V. Marcon and G. Raos, J. Phys. Chem. B 108, 18053 (2004).
17. T. D. Rasmussen and F. Jensen, Mol. Simul. 30, 801 (2004).
18. C. Sagui, L. G. Pedersen, and T. A. Darden, J. Chem. Phys. 0021-9606 10.1063/1.1630791 120, 73 (2004); S. Brodersen, S. Wilke, F. F. J. Leusen, and G. Engel, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b306396h 5, 4923 (2003); G. M. Day, S. L. Price, and M. Leslie, J. Phys. Chem. B 1089-5647 107, 10919 (2003); P. Karamertzanis and C. C. Pantelides, Mol. Simul. 0892-7022 10.1080/08927020410001680769 30, 413 (2004); E. R. Batista, J. Chem. Phys. 0021-9606 10.1063/1.480912 112, 3285 (2000); J. W. Ponder and D. A. Case, Adv. Protein Chem. 0065-3233 10.1016/S0065-3233(03)66002-X 66, 27 (2003); W. Qian and S. Krimm, J. Phys. Chem. A 109, 5608 (2005).
19. C. Sagui, L. G. Pedersen, and T. A. Darden, J. Chem. Phys. 0021-9606 10.1063/1.1630791 120, 73 (2004); S. Brodersen, S. Wilke, F. F. J. Leusen, and G. Engel, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b306396h 5, 4923 (2003); G. M. Day, S. L. Price, and M. Leslie, J. Phys. Chem. B 1089-5647 107, 10919 (2003); P. Karamertzanis and C. C. Pantelides, Mol. Simul. 0892-7022 10.1080/08927020410001680769 30, 413 (2004); E. R. Batista, J. Chem. Phys. 0021-9606 10.1063/1.480912 112, 3285 (2000); J. W. Ponder and D. A. Case, Adv. Protein Chem. 0065-3233 10.1016/S0065-3233(03)66002-X 66, 27 (2003); W. Qian and S. Krimm, J. Phys. Chem. A 109, 5608 (2005).
20. C. Sagui, L. G. Pedersen, and T. A. Darden, J. Chem. Phys. 0021-9606 10.1063/1.1630791 120, 73 (2004); S. Brodersen, S. Wilke, F. F. J. Leusen, and G. Engel, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b306396h 5, 4923 (2003); G. M. Day, S. L. Price, and M. Leslie, J. Phys. Chem. B 1089-5647 107, 10919 (2003); P. Karamertzanis and C. C. Pantelides, Mol. Simul. 0892-7022 10.1080/08927020410001680769 30, 413 (2004); E. R. Batista, J. Chem. Phys. 0021-9606 10.1063/1.480912 112, 3285 (2000); J. W. Ponder and D. A. Case, Adv. Protein Chem. 0065-3233 10.1016/S0065-3233(03)66002-X 66, 27 (2003); W. Qian and S. Krimm, J. Phys. Chem. A 109, 5608 (2005).
21. C. Sagui, L. G. Pedersen, and T. A. Darden, J. Chem. Phys. 0021-9606 10.1063/1.1630791 120, 73 (2004); S. Brodersen, S. Wilke, F. F. J. Leusen, and G. Engel, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b306396h 5, 4923 (2003); G. M. Day, S. L. Price, and M. Leslie, J. Phys. Chem. B 1089-5647 107, 10919 (2003); P. Karamertzanis and C. C. Pantelides, Mol. Simul. 0892-7022 10.1080/08927020410001680769 30, 413 (2004); E. R. Batista, J. Chem. Phys. 0021-9606 10.1063/1.480912 112, 3285 (2000); J. W. Ponder and D. A. Case, Adv. Protein Chem. 0065-3233 10.1016/S0065-3233(03)66002-X 66, 27 (2003); W. Qian and S. Krimm, J. Phys. Chem. A 109, 5608 (2005).
22. C. Sagui, L. G. Pedersen, and T. A. Darden, J. Chem. Phys. 0021-9606 10.1063/1.1630791 120, 73 (2004); S. Brodersen, S. Wilke, F. F. J. Leusen, and G. Engel, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b306396h 5, 4923 (2003); G. M. Day, S. L. Price, and M. Leslie, J. Phys. Chem. B 1089-5647 107, 10919 (2003); P. Karamertzanis and C. C. Pantelides, Mol. Simul. 0892-7022 10.1080/08927020410001680769 30, 413 (2004); E. R. Batista, J. Chem. Phys. 0021-9606 10.1063/1.480912 112, 3285 (2000); J. W. Ponder and D. A. Case, Adv. Protein Chem. 0065-3233 10.1016/S0065-3233(03)66002-X 66, 27 (2003); W. Qian and S. Krimm, J. Phys. Chem. A 109, 5608 (2005).
23. C. Sagui, L. G. Pedersen, and T. A. Darden, J. Chem. Phys. 0021-9606 10.1063/1.1630791 120, 73 (2004); S. Brodersen, S. Wilke, F. F. J. Leusen, and G. Engel, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b306396h 5, 4923 (2003); G. M. Day, S. L. Price, and M. Leslie, J. Phys. Chem. B 1089-5647 107, 10919 (2003); P. Karamertzanis and C. C. Pantelides, Mol. Simul. 0892-7022 10.1080/08927020410001680769 30, 413 (2004); E. R. Batista, J. Chem. Phys. 0021-9606 10.1063/1.480912 112, 3285 (2000); J. W. Ponder and D. A. Case, Adv. Protein Chem. 0065-3233 10.1016/S0065-3233(03)66002-X 66, 27 (2003); W. Qian and S. Krimm, J. Phys. Chem. A 109, 5608 (2005).
24. C. Sagui, L. G. Pedersen, and T. A. Darden, J. Chem. Phys. 0021-9606 10.1063/1.1630791 120, 73 (2004); S. Brodersen, S. Wilke, F. F. J. Leusen, and G. Engel, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b306396h 5, 4923 (2003); G. M. Day, S. L. Price, and M. Leslie, J. Phys. Chem. B 1089-5647 107, 10919 (2003); P. Karamertzanis and C. C. Pantelides, Mol. Simul. 0892-7022 10.1080/08927020410001680769 30, 413 (2004); E. R. Batista, J. Chem. Phys. 0021-9606 10.1063/1.480912 112, 3285 (2000); J. W. Ponder and D. A. Case, Adv. Protein Chem. 0065-3233 10.1016/S0065-3233(03)66002-X 66, 27 (2003); W. Qian and S. Krimm, J. Phys. Chem. A 109, 5608 (2005).
25. P. L. A. Popelier, L. Joubert, and D. S. Kosov, J. Phys. Chem. A 105, 8254 (2001).
26. A. Volkov and P. Coppens, J. Comput. Chem. 25, 921 (2004).
27. D. S. Kosov and P. L. A. Popelier, J. Phys. Chem. A 104, 7339 (2000).
28. D. S. Kosov and P. L. A. Popelier, J. Chem. Phys. 113, 3969 (2000).
29. P. L. A. Popelier and M. Rafat, Chem. Phys. Lett. 376, 148 (2003).
30. M. Rafat and P. L. A. Popelier, J. Chem. Phys. 123, 204103 (2005).
31. L. Joubert and P. L. A. Popelier, Mol. Phys. 100, 3357 (2002).
32. A. J. Stone, The Theory of Intermolecular Forces (Clarendon, Oxford, Great Britain, 1996).
33. P. L. A. Popelier, R. G. A. Bone, and D. S. Kosov, MORPHY01, UMIST, Manchester, England, 2001.
34. C. Haettig, Chem. Phys. Lett. 260, 341 (1996).
35. P. L. A. Popelier and D. S. Kosov, J. Chem. Phys. 114, 6539 (2001).