Properties of interatomic surfaces: Relation to bond energies

Physical Chemistry Chemical Physics

Volumn 7, Issue 22, 2005, Pages 3805-3810

  Platts, James A ^a  

^a CARDIFF UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

FORMAMIDE DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; HYDROGEN BOND; QUANTUM THEORY; SURFACE PROPERTY;

FORMAMIDES; HYDROGEN BONDING; MODELS, CHEMICAL; QUANTUM THEORY; SURFACE PROPERTIES;

EID: 28344438717     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b510993k     Document Type: Article

References (30)

1. (a) R. F. W. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, Oxford, 1990;
2. (b) P. L. A. Popelier, Atoms in Molecules: An Introduction, Pearson, Harlow, 2000.
3. (a) See for example, N. Singh, P. J. O'Malley and P. L. A. Popelier, Phys. Chem. Chem. Phys., 2005, 7, 614;
4. (b) F. Cortes-Guzman and R. F. W. Bader, Coord. Chem. Rev., 2005, 249, 633;
5. (c) C. Gatti, Z. Kristallogr., 2005, 220, 399;
6. (d) O. Mó, M. Yáñez, M. Eckert-Maksić, Z. B. Maksić, I. Alkorta and J. Elguero, J. Phys. Chem. A, 2005, 109, 4359.
7. P. L. A. Popelier, Theor. Chem. Acc., 2001, 105, 393.
8. R. F. W. Bader and M. A. Austen, J. Chem. Phys., 1997, 107, 4271.
9. R. F. W. Bader, Phys. Rev. B, 2000, 61, 7795.
10. R. F. W. Bader, T.-H. Tang, Y. Tal and F. W. Bieglier-König, J. Am. Chem. Soc., 1982, 104, 946.
11. D. Cremer and E. Kraka, Croat. Chem. Acta, 1984, 1259.
12. J. Hernandez-Trujillo and R. F. W. Bader, J. Phys. Chem. A, 2000, 104, 1779.
13. C. F. Matta, J. Hernandez-Trujillo, T.-H. Tang and R. F. W. Bader, Chem. Eur. J., 2003, 9, 1940.
14. P. L. A. Popelier, Can. J. Chem., 1996, 74, 829.
15. (a) A. Martin Pendás and V. Luaña, J. Chem. Phys., 2003, 119, 7633;
16. (b) A. Martín Pendás and V. Luaña, J. Chem. Phys., 2003, 119, 7643.
17. K. Exner and P. v R. Schleyer, J. Phys. Chem. A, 2001, 105, 3407.
18. S. Grimme, J. Am. Chem. Soc., 1996, 118, 1529.
19. S. T. Howard, Phys. Chem. Chem. Phys., 2003, 5, 3113.
20. C. Møller and M. S. Plesset, Phys. Rev., 1934, 46, 618.
21. (a) M. J. S. Dewar and C. H. Reynolds, J. Comput. Chem., 1986, 2, 140;
22. (b) T. Clark, J. Chandrasekhar, G. W. Spitznagel and P. V. R. Schleyer, J. Comput. Chem., 1983, 4, 294;
23. M. J. Frisch, J. A. Pople and J. S. Binkley, J. Chem. Phys., 1984, 80, 3265.
24. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery Jr, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle and J. A. Pople, GAUSSIAN 98. (Revision A.9), Gaussian, Inc., Pittsburgh PA, 1998.
25. http://srdata.nist.gov/cccbdb/ and references cited therein.
26. F. W. Biegler-König and J. Schönbohm, AIM2000 version 1.0, http://www.aim2000.de.
27. A. Martín Pendás, Promolden: a program for the topological of molecular wavefunctions in the space and momentum representations, 2001-2003.
28. JMP version 5.01, SAS Software, 2003.
29. Such non-nuclear maxima are common in bonds between metallic and electropositive elements, and have been observed in experimental as well as theoretical studies, e.g. B. B. Iversen, F. K. Larsen, M. Souhassou and M. Takata, Acta Crystallogr., Sect. B, 1995, 51, 580.
30. A. Martín Pendás, J. Chem. Phys., 2002, 117, 956.