The R-7 dispersion interaction in the general effective fragment potential method

Journal of Chemical Theory and Computation

Volumn 10, Issue 4, 2014, Pages 1576-1587

  Xu, Peng ^a   Zahariev, Federico ^a   Gordon, Mark S ^a  

^a IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84898451066     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct500017n     Document Type: Article

References (44)

1. Pruitt, S. R.; Leang, S. S.; Xu, P.; Fedorov, D. G.; Gordon, M. S. Hexamers and Witchamers: Which Hex Do You Choose? Comput. Theor. Chem. 2013, 1021, 70-83
2. Burley, S. K.; Petsko, G. A. Aromatic-Aromatic Interaction: A Mechanism of Protein Structure Stabilization Sci. (Washington, DC, U.S.) 1985, 229, 23-28
3. Saenger, W. Principles of Nucleic Acid Structure; Springer-Verlag: New York, 1984; p 556.
4. Lerman, L. S. Structural Considerations in the Interaction of Deoxyribonucleic Acid and Acridines Mol. Biol. 1961, 3, 18-30
5. Brana, M. F.; Cacho, M.; Gradillas, A.; De B., P.-T.; Ramos, A. Intercalators as Anticancer Drugs Curr. Pharm. Des. 2001, 7, 1745-1780
6. Eisenschitz, R.; London, F. The Relation between the van Der Weals Forces and the Homeopolar Valence Forces Z. Phys. 1930, 60, 491-527
7. London, F. Theory and Systematics of Molecular Forces Z. Phys. 1930, 63, 245-279
8. London, F. The General Theory of Molecular Forces Trans. Faraday Soc. 1937, 33, 8-26
9. The Theory of Intermolecular Forces; Stone, A. J., Ed.; Oxford University Press: Oxford, 1996.
10. Amos, R. D.; Handy, N. C.; Knowles, P. J.; Rice, J. E.; Stone, A. J. Ab Initio Prediction of Properties of Carbon Dioxide, Ammonia, and Carbon Dioxide...ammonia J. Phys. Chem. 1985, 89, 2186-2192
11. Buckingham, A. D. Theory of Long-Range Dispersion Forces Discuss. Faraday Soc. 1965, No. 40, 232-238
12. Day, P. N.; Jensen, J. H.; Gordon, M. S.; Webb, S. P.; Stevens, W. J.; Krauss, M.; Garmer, D.; Basch, H.; Cohen, D. An Effective Fragment Method for Modeling Solvent Effects in Quantum Mechanical Calculations J. Chem. Phys. 1996, 105, 1968-1986
13. Stone, A. J. Distributed Multipole Analysis, or How to Describe a Molecular Charge Distribution Chem. Phys. Lett. 1981, 83, 233-239
14. Stone, A. J.; Alderton, M. Distributed Multipole Analysis Methods and Applications Mol. Phys. 1985, 56, 1047-1064
15. Jensen, J. H.; Gordon, M. S. An Approximate Formula for the Intermolecular Pauli Repulsion between Closed Shell Molecules Mol. Phys. 1996, 89, 1313-1325
16. Li, H.; Gordon, M. S.; Jensen, J. H. Charge Transfer Interaction in the Effective Fragment Potential Method J. Chem. Phys. 2006, 124, 214108/1-214108/16
17. Xu, P.; Gordon, M. S. Charge Transfer Interaction Using Quasiatomic Minimal-Basis Orbitals in the Effective Fragment Potential Method J. Chem. Phys. 2013, 139, 194104/1-194104/11
18. Adamovic, I.; Gordon, M. S. Dynamic Polarizability, Dispersion Coefficient C6 and Dispersion Energy in the Effective Fragment Potential Method Mol. Phys. 2005, 103, 379-387
19. Smith, Q. A.; Ruedenberg, K.; Gordon, M. S.; Slipchenko, L. V. The Dispersion Interaction between Quantum Mechanics and Effective Fragment Potential Molecules J. Chem. Phys. 2012, 136, 244107/1-244107/12
20. Casimir, H. B. G.; Polder, D. The Influence of Retardation on the London-van Der Waals Forces Phys. Rev. 1948, 73, 360-372
21. Gross, E. K. U.; Ullrich, C. A.; Gossmann, U. J. Density Functional Theory of Time-Dependent Systems NATO ASI Ser., Ser. B 1995, 337, 149-171
22. Stone, A. J. Distributed Polarizabilities Mol. Phys. 1985, 56, 1065-1082
23. Stone, A. J.; Tong, C. S. Local and Nonlocal Dispersion Models Chem. Phys. 1989, 137, 121-135
24. Williams, G. J.; Stone, A. J. Distributed Dispersion: A New Approach J. Chem. Phys. 2003, 119, 4620-4628
25. Jensen, J. H.; Gordon, M. S. Ab Initio Localized Charge Distributions: Theory and a Detailed Analysis of the Water Dimer-Hydrogen Bond J. Phys. Chem. 1995, 99, 8091-8107
26. England, W.; Gordon, M. S. Localized Charge Distributions. I. General Theory, Energy Partitioning, and the Internal Rotation Barrier in Ethane J. Am. Chem. Soc. 1971, 93, 4649-4657
27. England, W.; Gordon, M. S. Localized Charge Distributions. II. Interpretation of the Barriers to Internal Rotation in Hydrogen Peroxide J. Am. Chem. Soc. 1972, 94, 4818-4823
28. Gordon, M. S.; England, W. Localized Charge Distributions. III. Transferability and Trends of Carbon-Hydrogen Moments and Energies in Acyclic Hydrocarbons J. Am. Chem. Soc. 1972, 94, 5168-5178
29. Gordon, M. S.; England, W. Localized Charge Distributions. Internal Rotation Barrier in Borazane Chem. Phys. Lett. 1972, 15, 59-64
30. Gordon, M. S.; England, W. Localized Charge Distributions. V. Internal Rotation Barriers in Methylamine, Methyl Alcohol, Propene, and Acetaldehyde J. Am. Chem. Soc. 1973, 95, 1753-1760
31. Gordon, M. S. Localized Charge Distributions. VI. Internal Rotation in Formaldoxime and Formic Acid J. Mol. Struct. 1974, 23, 399-410
32. England, W.; Gordon, M. S.; Ruedenberg, K. Localized Charge Distributions. VII. Transferable Localized Molecular Orbitals for Acyclic Hydrocarbons Theor. Chim. Acta 1975, 37, 177-216
33. Quinet, O.; Liegeois, V.; Champagne, B. TDHF Evaluation of the Dipole-Quadrupole Polarizability and Its Geometrical Derivatives J. Chem. Theory Comput. 2005, 1, 444-452
34. Tang, K. T.; Toennies, J. P. An Improved Simple Model for the van Der Waals Potential Based on Universal Damping Functions for the Dispersion Coefficients J. Chem. Phys. 1984, 80, 3726-3741
35. Slipchenko, L. V; Gordon, M. S. Damping Functions in the Effective Fragment Potential Method Mol. Phys. 2009, 107, 999-1016
36. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A. General Atomic and Molecular Electronic Structure System J. Comput. Chem. 1993, 14, 1347-1363
37. Gordon, M. S.; Schmidt, M. W. Advances in Electronic Structure Theory: GAMESS a Decade Later. In Theory and Applications of Computational Chemistry: The First Forty Years; Elsevier B.V.: Amsterdam, The Netherlands, 2005; pp 1167-1189.
38. Meyer, W. Dynamic Multipole Polarizabilities of Hydrogen and Helium and Long-Range Interaction Coefficients for Hydrogen-Hydrogen, Hydrogen-Helium and Helium-Helium Chem. Phys. 1976, 17, 27-33
39. Bendazzoli, G. L.; Magnasco, V.; Figari, G.; Rui, M. Full-CI Calculation of Imaginary Frequency-Dependent Dipole Polarizabilities of Ground State LiH and the C6 Dispersion Coefficients of LiH-LiH Chem. Phys. Lett. 2000, 330, 146-151
40. Luigi Gian, B.; Magnasco, V.; Figari, G.; Rui, M. Full-CI Calculation of Imaginary Frequency-Dependent Dipole-Quadrupole Polarizabilities of Ground State LiH and the C7 Dispersion Coefficients of LiH-LiH Chem. Phys. Lett. 2002, 363, 540-543
41. Bendazzoli, G. L.; Monari, A.; Magnasco, V.; Figari, G.; Rui, M. An Enlarged Basis Full-CI Calculation of C7 Dispersion Coefficients for the LiH-LiH Homodimer Chem. Phys. Lett. 2003, 382, 393-398
42. Luigi Gian, B.; Magnasco, V.; Figari, G.; Rui, M. Full-CI Calculation of Imaginary Frequency-Dependent Dipole-Quadrupole Polarizabilities of Ground State LiH and the C7 Dispersion Coefficients of LiH-LiH. [Erratum to Document Cited in CA137:358415] Chem. Phys. Lett. 2003, 381, 526-527
43. Jeziorski, B.; Moszynski, R.; Szalewicz, K. Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van Der Waals Complexes Chem. Rev. (Washington, DC, U.S.) 1994, 94, 1887-1930
44. Buckingham, A. D. Molecular Quadrupole Moments Q. Rev. 1959, 8, 183-214