Electrostatic potentials and fields from density expansions of deformed atoms in molecules

Journal of Computational Chemistry

Volumn 25, Issue 11, 2004, Pages 1347-1354

  Fernandez Rico J ^a   Lopez R ^a   Ema, I ^a   Ramirez G ^a  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

Atoms in molecules; Electron density; Electrostatic fields; Electrostatic potential; Force fields; Slater functions

Indexed keywords

AROMATIC COMPOUNDS; CALCULATIONS; CARRIER CONCENTRATION; ELECTRIC FIELD EFFECTS; ELECTROSTATICS; EXPANSION; MOLECULAR PHYSICS; MOLECULES; WATER;

DEFORMED ATOMS; DENSITY EXPANSION; ELECTROSTATIC POTENTIALS; FORCE FIELDS; MOLECULAR DENSITY; SLATER FUNCTIONS;

ATOMIC PHYSICS;

EID: 3142766797     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20061     Document Type: Article

References (48)

1. Scrocco, E.; Tomasi, J. Top Curr Chem 1973, 42, 95.
2. Scrocco, E.; Tomasi, J. Adv Quantum Chem 1978, 11, 115.
3. Politzer, P.; Truhlar, D. G., Eds., Chemical Applications of Atomic and Molecular Electrostatic Potentials; Plenum Press: New York, 1981.
4. Politzer, P.; Laurence, P. R.; Jayasuriya, K. Structure-Activity Correlation in Mechanism Studies and Predictive Toxicology; Mckinney, J., Ed., Environ Health Perspect 1985, 61, 191.
5. Politzer, P.; Murray, J. S. Reviews in Computational Chemistry, Lipkowitz, K. B.; Boys, D. B., Eds.; VC Publishers: New York, 1997, chap. 7.
6. Politzer, P.; Murray, J. S. Trans Am Cryst Assoc 1990, 26, 23.
7. Obara, S.; Saika, A. J Chem Phys 1986, 84, 3963;
8. Gadre, S. R.; Bapat, S. V.; Sundararajan, K.; Shrivastava, J. H. Phys Lett 1990, 175, 307;
9. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. Chem Phys Lett 1993, 206, 239;
10. Kosov, D. S.; Popeliev, P. L. A. J Chem Phys 2000, 113, 3969.
11. Fernández Rico, J.; López, R.; Ramírez, G. J Chem Phys 1991, 94, 5032;
12. Fernández Rico, J.; López, R.; Ramírez, G. J Chem Phys 1992, 97, 7613;
13. Fernández Rico, J.; López, R.; Ramírez, G.; Ema, I. Int J Quantum Chem, in press.
14. Bonaccorsi, R.; Scrocco, E.; Tomasi, J. J Am Chem Soc 1975, 98, 4049.
15. Bonaccorsi, R.; Scrocco, E.; Tomasi, J. J Am Chem Soc 1977, 99, 4546.
16. Hollman, P. A. J Am Chem Soc 1978, 100, 2974.
17. Spackman, M. A. Chem Rev 1992, 92, 1769-1797.
18. Gussoni, M.; Castoglioni, C.; Zerbi, Z. J Mol Struct (Theochem) 1986, 31, 203.
19. Momany, F. A. J Phys Chem 1978, 82, 592.
20. Cox, S. R.; Williams, D. E. J Comput Chem 1981, 2, 304.
21. Singh, U. C.; Kollman, P. A. J Comput Chem 1984, 5, 129.
22. Ferenczy, G. G. J Comput Chem 1991, 12, 913.
23. Julg, A. Top Curr Chem 1975, 58, 1.
24. Steward, R. F. Israel J Chem 1977, 16, 124.
25. Bentley, J. J Chem Phys 1979, 70, 3125.
26. Bentley, J. see ref [3], pp 63-84.
27. Rein, R. Adv Quantum Chem 1973, 7, 335.
28. Amos, A. T.; Crispin, R. J. Mol Phys 1976, 31, 159.
29. Stone, A. J. Chem Phys Lett 1981, 83, 233.
30. Stone, A. J.; Alderton, M. Mol Phys 1985, 56, 1047.
31. Fernández Rico, J.; López, R.; Ramírez, G. J Chem Phys 1999, 110, 4213.
32. Fernández Rico, J.; López, R.; Ema, I.; Ramírez, G. J Chem Phys 2002, 117, 533.
33. Fernández Rico, J.; López, R.; Ema, I.; Ramírez, G.; Ludeña, E. V. J Comp Chem 2004, 25, 1355.
34. Gradshteyn, I. S.; Ryzhik, I. M. Table of Integrals, Series, and Products; Academic Press: New York, 1994, 5th ed.; Equation 8.751.1.
35. See ref. [29], Equation 8.94.
36. Feynman, R. P. Phys Rev 1939, 56, 340;
37. Hellmann, H. Einfhrung in die Quantemchemie; Deutiche: Leipzig, 1937.
38. Bowen, H. J. M.; Donohue, J.; Jenkin, D. G.; Kennard, O.; Wheatley, P. J.; Whiffen, D. H. Tables of Interatomic Distances and Configuration in Molecules and Ions; The Chemical Society; Sutton, L. E.; Jenkin, D. G.; Mitchell, A. D.; Cross, L. C., Eds., London, 1958.
39. Ema, I.; García de la Vega, J. M.; Ramírez, G.; López, R.; Fernández Rico, J.; Meißner, H.; Paldus, J. J Comp Chem 2003, 24, 859.
40. Fernández Rico, J.; López, R.; Aguado, A.; Ema, I.; Ramírez, G. J Comput Chem 1998, 19, 1284.
41. Fernández Rico, J.; López, R.; Aguado, A.; Ema, I.; Ramírez, G. Int J Quantum Chem 2001, 81, 148;
42. Fernández Rico, J.; López, R.; Ema, I.; Ramírez, G. Int J Quantum Chem, in press.
43. Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Knowles, P. J.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklaß, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Werner, H. J. Molpro, a Package of Ab Initio Programs Designed by H.-J. Werner and P. J. Knowles, version 2002.7, www.molpro.net.
44. Fernández Rico, J.; López, R.; Ramírez, G.; Ema, I. Int J Quantum Chem, in press.
45. Leroy, G.; Louterman-Leloup, G.; Luelle, P.; Bull Soc Chim Belg 1976, 85, 205;
46. Scrocco, E.; Tomasi, J. Adv Quantum Chem 1978, 11, 115.
47. Fernández Rico, J.; López, R.; Ema, I.; Ramírez, G. J Chem Phys 2002, 116, 1788;
48. Fernández Rico, J.; López, R.; Ema, I.; Ramírez, G. J Chem Phys 2003, 119, 12251.