The minimum polarizability principle for spin states

Journal of Computational Methods in Sciences and Engineering

Volumn 10, Issue 3-6, 2010, Pages 609-614

  Swart, Marcel ^a,b  

^a UNIVERSITY OF GIRONA   (Spain)

^b INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

Author keywords

Density functional theory; Polarizability; Spin states

Indexed keywords

EID: 85013589882     PISSN: 14727978     EISSN: None     Source Type: Journal    
DOI: 10.3233/JCM-2010-0347     Document Type: Article

References (32)

1. M. Swart, P. Th. van Duijnen and J.G. Snijders, J Mol Struct (THEOCHEM) 458 (1999), 11-17.
2. P. Th. van Duijnen and M. Swart, J Phys Chem A 102 (1998), 2399-2407.
3. P. Th. van Duijnen, M. Swart and L. Jensen, The Discrete Reaction Field approach for calculating solvent effects. In Solvation effects on molecules and biomolecules: Computational methods and applications, S. Canuto, ed., Springer, 2008, pp. 39-102.
4. P.W. Atkins, Physical Chemistry; Oxford University Press: Oxford, 1994.
5. J. Applequist, J.R. Carl and J.K. Fung, J Am Chem Soc 94 (1972), 2952.
6. B.T. Thole, Chem Phys 59 (1981), 341-350.
7. L. Jensen, P. Th. van Duijnen and J.G. Snijders, J Chem Phys 118 (2003), 514-521.
8. P.K. Chattaraj, P. Fuentealba, P. Jaque and A. Toro-Labbé, J Phys Chem A 103 (1999), 9307-9312.
9. X.B. Li, H.Y. Wang, R. Lv, W.D. Wu, J.S. Luo and Y.J. Tang, J Phys Chem A 113 (2009), 10335-10342.
10. U. Hohm, J Phys Chem A 104 (2000), 8418-8423.
11. C.Y. Mang, X. Zhao, L.X. He, C.P. Liu and K.C. Wu, J Phys Chem A 112 (2008), 1661-1665.
12. P. Fuentealba, Y. Simon-Manso, P.K. Chattaraj, J Phys Chem A 104 (2000), 3185-3187.
13. P.K. Chattaraj, P. Fuentealba, B. Gómez and R. Contreras, J Am Chem Soc 122 (2000), 48-351.
14. M. Torrent-Sucarrat, M. Duran, J.M. Luis and M. Solà, J Phys Chem A 109 (2005), 615-621.
15. M. Torrent-Sucarrat, J.M. Luis and M. Solà, ChemEur J 11 (2005), 6024-6031.
16. M. Torrent-Sucarrat, J.M. Luis, M. Duran and M. Solà, J Chem Phys 117 (2002), 10561-10570.
17. M. Torrent-Sucarrat, J.M. Luis, M. Duran and M. Solà, J Am Chem Soc 123 (2001), 7951-7952.
18. R.G. Pearson, J Chem Ed 64 (1987), 561-567.
19. R.G. Pearson, J Chem Ed 76 (1999), 267-275.
20. M. Swart, J Chem Theory Comp 4 (2008), 2057-2066.
21. M. Swart, A.R. Groenhof, A.W. Ehlers and K. Lammertsma, J Phys Chem A 108 (2004), 5479-5483.
22. M. Swart, M. Güell and M. Solà, Accurate description of spin states and its implications for catalysis. In Quantum Biochemistry: Electronic structure and biological activity, C.F. Matta, ed., Wiley, 2010, Vol. 2, Ch. 19, pp. 551-583.
23. M. Swart, A.W. Ehlers and K. Lammertsma, Molec Phys 102 (2004), 2467-2474.
24. M. Swart, M. Solà and F.M. Bickelhaupt, J Chem Phys 131 (2009), 094103.
25. A. Malassa, H. Görls, A. Buchholz, W. Plass and M. Westerhausen, Z Anorg Allg Chem 632 (2006), 2355-2362.
26. A.D. Becke, Phys Rev A 38 (1988), 3098-3100.
27. J.P. Perdew, Phys Rev B 33 (1986), 8822-8824.
28. A.D. Becke, J Chem Phys 98 (1993), 5648-5652.
29. P.J. Stephens, F.J. Devlin, C.F. Chabalowski and M.J. Frisch, J Phys Chem 45 (1994), 11623-11627.
30. M. Swart and F.M. Bickelhaupt, J Comput Chem 29 (2008), 724-734.
31. M. Swart and F.M. Bickelhaupt, Int J Quant Chem 106 (2006), 2536-2544.
32. J.M. Wittbrodt and H.B. Schlegel, J Chem Phys 105 (1996), 6574-6577.