Applications of inward matrix products and matrix wave functions to Hückel MO theory, Slater extended wave functions, spin extended functions, and Hartree method

International Journal of Quantum Chemistry

Volumn 91, Issue 5, 2003, Pages 607-617

  Carbó Dorca, Ramon ^a  

^a UNIVERSITY OF GIRONA   (Spain)

Author keywords

Extended spin functions; Extended wave functions; Fuzzy sign; Hartree method; Hartree permanents; H ckel method; Inward matrix product; Matrix signature; Slater determinants

Indexed keywords

ELECTRONIC DENSITY OF STATES; HAMILTONIANS; MATRIX ALGEBRA; MOLECULAR PHYSICS; PROBABILITY DENSITY FUNCTION;

WAVE FUNCTIONS;

QUANTUM THEORY;

EID: 0037441040     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10464     Document Type: Article

References (37)

1. Sen, K. D.; Carbo-Dorca, R. Theochem 2000, 501/502, 173-176.
2. Carbo-Dorca, R.; Besalu, E.; Girones, X. Adv Quantum Chem 2001, 38, 1-63.
3. Carbó-Dorca, R. In: Proceedings of the European Congress on Computational Methods in Applied Sciences and Engineering; ECCOMAS: Barcelona, 2000; p 1-31.
4. See, e.g., (a) Definitions: (i) Roos, C.; Terlaky, T.; Vial, J.-P. Theory and Algorithms for Linear Optimization; J. Wiley: New York, 1997; (ii) Horn, R. A.; Johnson, C. A. Matrix Analysis; Cambridge University Press: Cambridge, UK, 1985.
5. See, e.g., (a) Definitions: (i) Roos, C.; Terlaky, T.; Vial, J.-P. Theory and Algorithms for Linear Optimization; J. Wiley: New York, 1997; (ii) Horn, R. A.; Johnson, C. A. Matrix Analysis; Cambridge University Press: Cambridge, UK, 1985.
6. (b) Origins: (i) Vinogradov, I. M., ed. Encyclopaedia of Mathematics, Vol. 4; Kluwer: Dordrecht, The Netherlands, 1989; (ii) A Fortan 95 connection: LF95 Language Reference; Lahey Computer Systems: Incline Village, NV, 1998. More details can be found browsing at the Website: http://www.lahey.com.
7. (b) Origins: (i) Vinogradov, I. M., ed. Encyclopaedia of Mathematics, Vol. 4; Kluwer: Dordrecht, The Netherlands, 1989; (ii) A Fortan 95 connection: LF95 Language Reference; Lahey Computer Systems: Incline Village, NV, 1998. More details can be found browsing at the Website: http://www.lahey.com.
8. Carbó-Dorca, R. Int J Quantum Chem 2000, 79, 163-177.
9. Carbó-Dorca, R. J Math Chem 2000, 27, 357-376.
10. Carbó-Dorca, R. Theochem 2001, 537, 41-54.
11. See, for recent reviews, (a) Carbo, R.; Besalu, E. In: Carbo, R., ed. Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches; Kluwer Academic: Amsterdam, 1995; p 3-30;
12. (b) Carbo-Dorca, R.; Besalu, E.; Amat, L.; Fradera, X. In: Carbo-Dorca, R.; Mezey, P. G., eds. Advances in Molecular Similarity, Vol. 1; JAI Press: London, 1996; p 1-42;
13. (c) Carbo-Dorca, R.; Amat, L.; Besalu, E.; Lobato, M. In: Carbo-Dorca, R.; Mezey, P. G., eds. Advances in Molecular Similarity, Vol. 2; JAI Press: London, 1998; p 1-42;
14. (d) Carbo-Dorca, R.; Amat, L.; Besalu, E.; Girones, X.; Robert, D. Theochem 2000, 504, 181-228;
15. (e) Carbó-Dorca, R.; Amat, L.; Besalú, E.; Girones, X.; Robert, D. In: Carbó-Dorca, R.; Gironés, X.; Mezey, P. G., eds. Fundamentals of Molecular Similarity; Kluwer Academic/Plenum Publishers: New York, 2001; p 187-320.
16. (f) Besalú, E.; Gironés, X.; Amat, L.; Carbó-Dorca, R. Acc Chem Res 2002, 35, 290-295.
17. See, e.g., (a) Carbo, R.; Besalu, E. J Math Chem 1993, 13, 331-342.
18. (b) Carbo, R.; Besalu, E. Comput Chem 1994, 18, 117-126;
19. (c) Carbo, R.; Besalu, E. J Math Chem 1995, 18, 37-72;
20. (d) Carbo, R.; Besalu, E. In: Ellinger, Y.; Defranceschi, M., eds. Strategies and Applications in Quantum Chemistry; Kluwer Academic: Dordrecht, The Netherlands, 1996; p 229-248.
21. See, e.g., (a) Wagnière, G. H. Lect Notes Chem 1976, 1;
22. (b) Pauling, L.; Wilson, E. B. Jr. Introduction to Quantum Mechanics; Dover: New York, 1985.
23. Landau, L. D.; Lifshitz, E. M. Mecánica Cuántica no-Relativista; Editorial Reverté: Barcelona, 1967.
24. McWeeny, R.; Sutcliffe, B. T. Methods of Molecular Quantum Mechanics; Academic Press: London, 1969.
25. Sen, K. D.; Besalú, E.; Carbó-Dorca, R. J Math Chem 1999, 25, 253-257.
26. Carbo-Dorca, R. In: Carbo-Dorca, R.; Mezey, P. G., eds. Advances in Molecular Similarity, Vol. 2; JAI Press: London, 1998; p 43-71.
27. Carbo-Dorca, R. J Math Chem 1997, 22, 143-147.
28. Carbo-Dorca, R. J Math Chem 1998, 23, 353-364.
29. Carbo-Dorca, R. J Math Chem 1998, 23, 365-375.
30. Carbo-Dorca, R.; Besalu, E. J Mol Struct Theochem 1998, 451, 11-23.
31. Carbó-Dorca, R.; Besalú, E. Contrib Sci 2000, 1, 397-398.
32. Carbó-Dorca, R. Shell partition and metric semispaces: Minkowski norms, root scalar products, distances and cosines of arbitrary order, Institute of Computational Chemistry Technical Report IT-IQC-02-18; University of Girona: Girona, Spain, 2002.
33. Carbó-Dorca, R. Theoretical foundations of quantum quantitative structure-properties relationships, Institute of Computational Chemistry Technical Report IT-IQC-01-29; University of Girona: Girona, Spain, 2001.
34. Vinogradov, I. M., ed., Encyclopaedia of Mathematics, Vol. 8; Kluwer: Dordrecht, The Netherlands, 1992.
35. Carbó, R.; Riera, J. M. Lect Notes Chem 1978, 5.
36. Baym, G. Lectures on Quantum Mechanics; W.A. Benjamin: New York, 1969.
37. Carbó-Dorca, R. J Math Chem 2001, 30, 227-245.