Electronic density approaches to the energetics of noncovalent interactions

International Journal of Molecular Sciences

Volumn 5, Issue SPEC ISS, 2004, Pages 130-140

  Ma, Yuguang ^a   Politzer, Peter ^a  

^a UNIVERSITY OF NEW ORLEANS   (United States)

Author keywords

Electronic densities; Electrostatic interaction energy; Noncovalent interaction energetics; Polarization interaction energy

Indexed keywords

CYCLONITE; DIMER; URACIL;

CALCULATION; CHEMICAL BINDING; CHEMICAL BOND; CONFERENCE PAPER; CRYSTAL STRUCTURE; ELECTRICITY; ENERGY COST; ENERGY TRANSFER; ENTHALPY; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; POLARIZATION; COVALENT BOND; DENSITY; ELECTRONICS; MATHEMATICAL ANALYSIS; MATHEMATICAL COMPUTING; MATHEMATICS;

EID: 19744374725     PISSN: 14220067     EISSN: None     Source Type: Journal    
DOI: 10.3390/i5040130     Document Type: Conference Paper

References (39)

1. Szalewicz, K.; Cole, S. J.; Kolos, W.; Bartlett, R. J. A Theoretical Study of Water Dimer Interaction. J. Chem. Phys. 1988, 89, 3662-3673.
2. Davidson, E. R.; Chakravorty, S. J. A Possible Definition of Basis Set Superposition Error. Chem. Phys. Lett. 1994, 217, 48-54.
3. van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Lenthe, J. H. State of Art in Counterpoise Theory. Chem. Rev. 1994, 94, 1873-1885.
4. Boys, S. F.; Bernardi, F. The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors. Mol. Phys. 1970, 19, 553-566.
5. Chalasinski, G.; Szczesniak, M. M. State of the Art and Challenges of the ab Initio Theory of Intermolecular Interactions. Chem. Rev. 2000, 100, 4227-4252.
6. Rappe, A. K.; Bernstein, E. R. Ab Initio Calculation of Nonbonded Interactions: Are We There Yet? J. Phys. Chem. A 2000, 104, 6117-6128.
7. Jeziorski, B.; Moszynski, R.; Szalewicz, K. Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of Van der Waals Complexes. Chem. Rev. 1994, 94, 1887-1930.
8. Engkvist, O.; Astrand, P.-O.; Karlstrom, G. Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: Bridging the Gap between Quantum Chemistry and Molecular Simulations. Chem. Rev. 2000, 100, 4087-4108.
9. Langlet, J.; Caillet, J.; Berges, J.; Reinhardt, P. Comparison of Two Ways to Decompose Intermolecular Interactions for Hydrogen-Bonded Dimer Systems. J. Chem. Phys. 2003, 118, 6157-6166.
10. Nobeli, I.; Price, S. L. A Non-Empirical Intermolecular Potential for Oxalic Acid Crystal Structures. J. Phys. Chem. A 1999, 103, 6448-6457.
11. Politzer, P.; Boyd, S. Molecular Dynamics Simulations of Energetic Solids. Struct. Chem. 2002, 13 , 105-113.
12. Gavezzotti, A. Calculation of Intermolecular Interaction Energies by Direct Numerical Integration over Electron Densities. 2. An Improved Polarization Model and the Evaluation of Dispersion and Repulsion Energies. J. Phys. Chem. B 2003, 107, 2344-2353.
13. Seminario, J. M.; Concha, M. C.; Politzer, P. A Density-Functional/Molecular Dynamics Study of the Structure of Liquid Nitromethane. J. Chem. Phys. 1995, 102, 8281-8282.
14. Chipot, C.; Dehez, F.; Angyan, J.; Millot, C.; Orozco, M.; Luque, F. J. Alternative Approaches for the Calculation of Induction Energies: Characterization, Effectiveness, and Pitfalls. J. Phys. Chem. A 2001, 105, 11505-11514.
15. Ma, Y.; Politzer, P. Calculation of Electrostatic and Polarization Energies from Electron Densities. J. Chem. Phys., in press.
16. Gavezzotti, A. Calculation of Intermolecular Interaction Energies by Direct Numerical Integration over Electron Densities. I. Electrostatic and Polarization Energies in Molecular Crystals. J. Phys. Chem. B 2002, 106, 4145-4154.
17. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrezewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dappich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.; Aayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rubuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A. 7; Gaussian, Inc.: Pittsburgh, PA., 1998.
18. 2O. J. Chem. Phys. 1971, 55, 1236-1244.
19. Morokuma, K.; Kitaura, K. In Chemical Applications of Atomic and Molecular Electrostatic Potentials; Politzer, P.; Truhlar, D. G., Eds.; Plenum: New York, 1981; Chapter 10, pp 215-242.
20. Stevens, W. J.; Fink, W. H. Frozen Fragment Reduced Variational Space Analysis of Hydrogen Bonding Interactions. Application to Water Dimer. Chem. Phys. Lett. 1987, 139, 15-22.
21. Leininger, M. L.; Nielsen, I. M. B.; Colvin, M. E.; Janssen, C. L. Accurate Structures and Binding Energies for Stacked Uracil Dimers. J. Phys. Chem. A 2002, 106, 3850-3854.
22. Politzer, P.; Ma, Y. Noncovalent Intermolecular Energetics: RDX Crystal, submitted to Int. J. Quantum Chem.
23. Sorescu, D. C.; Rice, B. M.; Thompson, D. L. In Energetic Materials. Part I. Decomposition, Crystal and Molecular Properties; Politzer, P.; Murray, J. S., Eds.; Elsevier: Amsterdam, 2003; pp. 125-184.
24. Hellmann, H.Einfuhrung in die Quantenchemie; Franz Deuticke: Leipzig, 1937.
25. Feynman, R. P. Forces in Molecules. Phys. Rev. 1939, 56, 340-343.
26. Berlin, T. Binding Regions in Diatomic Molecules. J. Chem. Phys. 1951, 19, 208-213.
27. Foldy, L. L. A Note on Atomic Binding Energies. Phys. Rev. 1951, 83, 397-399.
28. Gaspar, R. Many-Electron Problems. I. Energy Relations in the Theory of Neutral Atoms. Int. J. Quantum Chem. 1967, I, 139-145.
29. Politzer, P.; Parr, R. G. Some New Energy Formulas for Atoms and Molecules. J. Chem. Phys. 1974, 61, 4258-4262.
30. Politzer, P. In Fundamental World of Quantum Chemistry. A Tribute to the Memory of Per-Olov Lowdin; Vol. I; Brandas, E. J.; Kryachko, E. S., Eds.; Kluwer: Dordrecht, 2003; pp. 631-638.
31. Wilson, E. B., Jr. Four-Dimensional Electron Density. J. Chem. Phys. 1962, 36, 2232-2233.
32. Hurley, A. C. The Electrostatic Calculation of Molecular Energies. I - III. Proc. Roy. Soc. (London) 1954, A226, 170-178, 179-192, 193-205.
33. Bader, R. F. W. The Use of the Hellmann-Feynman Theorem to Calculate Molecular Energies. Can. J. Chem. 1960, 38, 2117-2127.
34. Bader, R. F. W. In The Force Concept in Chemistry; Deb, B. M., Ed.; Van Nostrand Reinhold: New York, 1981; Chapter 2, pp. 39-136.
35. Ma, Y.; Politzer, P. Determination of Noncovalent Interaction Energies from Electronic Densities, J. Chem. Phys., in press.
36. Xantheas, S. S. On the Importance of the Fragment Relaxation Energy Terms in the Estimation of the Basis Set Superposition Error Correction to the Intermolecular Interaction Energy. J. Chem. Phys. 1996, 104, 8821-8824.
37. Peterson, K. A.; Dunning, T. H., Jr. Benchmark Calculations with Correlated Molecular Wave Functions. VII. Binding Energy and Structure of the HF Dimer. J. Chem. Phys. 1995, 102, 2032-2041.
38. 2CO, MeOH--MeOH, and HCOOH--HCOOH Complexes. J. Chem. Phys. 1999, 110, 11906-11910.
39. Bukowski, R.; Szalewicz, K.; Chabalowski, C. F. Ab Initio Interaction Potentials for Simulations of Dimethylnitramine Solutions in Supercritical Carbon Dioxide with Cosolvents. J. Phys. Chem. A 1999, 103, 7322-7340.