Electrostatic potential-density relationships in molecules

International Journal of Quantum Chemistry

Volumn 107, Issue 10, 2007, Pages 1935-1942

  Jalbout, Abraham F ^a  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

Core valence separation; Density; Electrostatic potential; Molecular energies; Relationships

Indexed keywords

ELECTRONIC DENSITY OF STATES; ERROR ANALYSIS; MOLECULAR STRUCTURE;

CORE-VALENCE SEPARATION; ELECTROSTATIC POTENTIAL; MOLECULAR ENERGIES; MOLECULAR ENERGY EQUATIONS;

ELECTROSTATICS;

EID: 34250802795     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21314     Document Type: Article

References (24)

1. Milne, E. A. Proc Cambridge Philos Soc 1927, 23, 794.
2. Politzer, P. J Chem Phys 1980, 72, 3027.
3. March, N. Adv Phys 1957, 6, 1.
4. Bethe, H. A.; Jackiw, R. W. Intermediate Quantum Mechanics; Benjamin: New York, 1968.
5. Frisch, M. J., Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Kiene, M.; Li, X.; Knox, J. E.; Hratchian, H. P,; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision A.1; Gaussian: Pittsburgh, PA, 2003.
6. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: Oxford, 1990.
7. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
8. Levine, I. N. Quantum Chemistry, 5th ed.; Prentice Hall: New Jersey, 2000.
9. Foresman, J. B.; Frisch, A. E. Exploring Chemistry with Electronic Structure Methods, 2nd ed.; Gaussian: Pittsburgh, PA, 1996.
10. Mallard, W. G.; Linstrom, P. J., Eds. NIST Chemistry Webbook; National Institute of Standards and Technology: Gaithersburg, MD, 2001; NIST Standard Reference Database No. 69; available at http://webbook.nist.gov.
11. Wang, J.; Smith, V. H., Jr. Phys Rev A 1995, 52, 1060.
12. Elbert, S. T.; Davidson, E. R. Int J Quant Chem 1974, 8, 857.
13. Stenkamp, L. Z.; Davidson, E. R. Theor Chim Acta 1977, 44, 405.
14. Barber, M.; Swift, P.; Cunnigham, D.; Frazer, M. J. J Chem Soc Chem Commun 1970, 1338.
15. Swartz, W. E., Jr.; Watts, P. H., Jr.; Lippincott, E. R.; Watts, J. C.; Huheey, J. E. Inorg Chem 1972, 11, 2632.
16. Johansson, L. Y.; Larsson, R.; Blomquist, J.; Cerderstrom, C.; Grapengiesser, S.; Helgeson, U.; Moberg, L. C.; Sundborn, M. Chem Phys Lett 1974, 24, 508.
17. Politzer, P. In Chemical Applications of Atomic and Molecular Electrostatic Potentials; Politzer, P., Truhlar, D.G., Eds.; Plenum: New York, 1981; pp 7-28.
18. Politzer, P. J Chem Phys 1980, 73, 3264.
19. March, N. H. Electron Density Theory of Atoms and Molecules; Academic Press: London, 1992; Appendix 6.1.
20. Politzer, P.; Jin, P.; Jalbout, A. F.; Murray, J. S. Acta Phys Chim Debrec 2002, 34/35, 349.
21. Politzer, P.; Jalbout, A. F.; Jin, P.; Murray, J. S. Collect Czech Chem Commun 2003, 68, 61.
22. Politzer, P. Israel J Chem 1980, 19, 224.
23. Politzer, P.; Lane, P.; Concha, M. C. Int J Quant Chem 2002, 90, 459.
24. Politzer, P.; Ma, Y.; Jalbout, A. P.; Murray, J. S. Mol Phys 2005, 103, 2105.