Atomic shell structure based on inhomogeneity measures of the electron density

Theoretical Chemistry Accounts

Volumn 128, Issue 1, 2011, Pages 39-46

  Wagner, K ^a   Kohout, M ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL PHYSICS OF SOLIDS   (Germany)

Author keywords

Atoms; Electron density; Inhomogeneity measure; Shell structure; Space partitioning

Indexed keywords

EID: 79251637579     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-010-0745-3     Document Type: Article

References (24)

1. Kohout M, Savin A (1996) Int J Quantum Chem 60: 875-882.
2. Schmider HL, Becke AD (2000) J Mol Struct (Theochem) 527: 51-61.
3. Sen KD, Slamet M, Sahni V (1993) Chem Phys Lett 205: 313-316.
4. Schmider H, Sagar R, Smith VH Jr (1994) P Indian Acad Sci 106: 133-142.
5. Kohout M, Savin A, Preuss H (1991) J Chem Phys 95: 1928-1942.
6. Kohout M (2001) Int J Quantum Chem 83: 324-331.
7. Shi Z, Boyd RJ (1987) J Chem Phys 88: 4375-4377.
8. Sagar RP, Ku ACT, Smith VH Jr, Simas AM (1987) J Chem Phys 88: 4367-4374.
9. Deb BM, Gosh SK (1983) Int J Quantum Chem 13: 1-26.
10. Savin A, Jepsen O, Flad J, Anderson OK, Preuss H, von Schnering HG (1992) Angew Chem 104: 186-188.
11. Kohout M, Pernal K, Wagner FR, Grin Y (2004) Theor Chem Acc 112: 453-459.
12. Kohout M, Pernal K, Wagner FR, Grin Y (2005) Theor Chem Acc 113: 287-293.
13. Kohout M, Wagner FR, Grin Y (2008) Theor Chem Acc 119: 413-420.
14. Pendas AM, Kohout M, Blanco MA, Francisco E (2010) Beyond standard charge density topological analyses. In: Gatti C, Macchi P (eds) Modern charge density analyses. Springer, London, in publication.
15. Kohout M (2007) Faraday Discuss 135: 43-54.
16. Hoffmann-Ostenhof M, Hoffmann-Ostenhof T (1977) Phys Rev A 16: 1782-1785.
17. Kato T (1957) Commun Pur Appl Math 10: 151-177.
18. Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Phys Rev B 46: 6671-6687.
19. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77: 3865-3868.
20. Perdew JP, Ernzerhof M, Zupan A, Burke K (1998) J Chem Phys 108: 1522-1531.
21. Zupan A, Perdew JP, Burke K, Causa M (1997) Int J Quant Chem 61: 835-845.
22. Arbuznikov AV, Kaupp M (2007) Chem Phys Lett 440: 160-168.
23. Clementi E, Roetti C (1974) At Data Nucl Data Tables.
24. Kohout M (2009) DGrid, version 4. 5. Radebeul.