An atomic charge study of highly ionic diatomic molecular systems

International Journal of Quantum Chemistry

Volumn 110, Issue 9, 2010, Pages 1729-1737

  Nakazato, Daniel T I ^a   De Sá, Eduardo L ^a   Haiduke, Roberto L A ^a  

^a FEDERAL UNIVERSITY OF PARANÁ   (Brazil)

Author keywords

Atomic multipoles; CCFDF model; Charges; Ionic systems

Indexed keywords

ATOMIC CHARGE; ATOMIC DIPOLE; ATOMIC MULTIPOLES; BOND-STRETCHING; CHARGE FLUX; DIATOMIC MOLECULES; DIPOLE MOMENT DERIVATIVE; FLUX MODEL; GROUP 13 ELEMENTS; IONIC SYSTEMS; LONE ELECTRON PAIR; MOLECULAR SYSTEMS; MULTIPOLES; QUANTUM THEORY OF ATOMS IN MOLECULES;

CHEMICAL ELEMENTS; FLUORINE COMPOUNDS; QUANTUM COMPUTERS; QUANTUM THEORY; SODIUM CHLORIDE;

ATOMS;

EID: 77953439055     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22296     Document Type: Article

References (21)

1. Mulliken, R. S. J Chem Phys 1955, 23, 1833, 1841.
2. Mulliken, R. S. J Chem Phys 1962, 36, 3428.
3. Breneman, C. M.;Wiberg, K. B. J Comput Chem 1990, 11, 361.
4. Cioslowski, J. J Am Chem Soc 1989, 111, 8333.
5. Bader, R. F. W. Acc Chem Res 1985, 18, 9.
6. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Clarendon Press: Oxford, UK, 1990.
7. Hehre,W. J.; Radom, L.; Schleyer, P. V. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
8. King, W. T.; Mast, G. B. J Phys Chem 1976, 80, 2521.
9. Haiduke, R. L. A.; Bruns, R. E. J Phys ChemA2005, 109, 2680.
10. Rodrigues, E. F. F.; de Sá, E. L.; Haiduke, R. L.A. Int J Quantum Chem 2008, 108, 2417.
11. Gomes, T. C. F.; da Silva, J. V., Jr.; Vidal, L. N.; Vazquez, P. A. M.; Bruns, R. E. Theor Chem Acc 2008, 121, 173.
12. Bader, R. F. W.; Larouche, A.; Gatti, C.; Carroll, M. T.; Mac-Dougall, P. J.; Wiberg, K. B. J Chem Phys 1987, 87, 1142.
13. Pauling, L. Nature of the Chemical Bond, 3rd ed.; Cornell University Press: Ithaca, NY, 1960.
14. 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.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; 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 B.04; Gaussian, Inc.: Wallingford, CT, 2004.
15. Batsanov, S. S. Inorg Mater 2001, 37, 871.
16. Schaftenaar, G.; Noordik, J. H. J Comput-Aided Mol Des 2000, 14, 123.
17. Lide, D. R., Ed. CRC Handbook of Chemistry and Physics, 86th ed.; Taylor and Francis: Boca Raton, FL, 2005.
18. de Oliveira, A. E.; Guadagnini, P. H.; Haiduke, R. L. A.; Bruns, R. E. J Phys Chem A 1999, 103, 4918.
19. Bruns, R. E.; Brown, R. E. J Chem Phys 1978, 68, 880.
20. Hernández-Trujillo, J.; Bader, R. F. W. J Phys Chem A 2000, 104, 1779.
21. Bader, R. F. W.; Nguyen-Dang, T. T.; Tal, Y. Rep Prog Phys 1981, 44, 893.