First-principles calculations of the palladium(II) acetylacetonate crystal structure

Chemical Physics Letters

Volumn 465, Issue 1-3, 2008, Pages 63-66

  Mushrif, Samir H ^a   Rey, Alejandro D ^a   Peslherbe, Gilles H ^b  

^a MCGILL UNIVERSITY   (Canada)

^b Dept of Electrical and Computer Engineering   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL ATOMIC STRUCTURE; DENSITY FUNCTIONAL THEORY; MOLECULES; PALLADIUM; PALLADIUM COMPOUNDS; POLYNOMIAL APPROXIMATION; POWDERS;

ACETYLACETONATE; BENDING; CARBON ATOMS; ELECTRON LOCALIZATIONS; ELECTROSTATIC; FIRST-PRINCIPLES CALCULATIONS; FUNCTIONAL THEORIES; GENERALIZED GRADIENTS; LOCAL DENSITIES; MONOCLINIC CRYSTAL LATTICES; NEIGHBORING MOLECULES; SALT MOLECULES; TOPOLOGICAL ANALYSES; WEAK INTERACTIONS;

CRYSTAL STRUCTURE;

EID: 54049128046     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.09.038     Document Type: Article

References (27)

1. Knyazeva A.N., Shugam E.A., and Shkol'nikova L.M. J. Struct. Chem. 11 (1971) 875
2. Lebrun P.C., Lyon W.D., and Kuska H.A. J. Crystallogr. Spectrosc. Res. 16 (1986) 889
3. Hamid M., Zeller M., Hunter A.D., Mazhar M., and Tahir A.A. Acta Crystallogr. Sect. E: Struct. Rep. Online E61 (2005) m2181
4. Allen F.H. Acta Crystallogr. Sect. B: Struct. Sci. 58 (2002) 380
5. Burton N.A., Hiller I.A., Guest M.F., and Kendrick J. Chem. Phys. Lett. 155 (1989) 195
6. Lewis F.D., Salvi G.D., Kanis D.R., and Ratner M.A. Inorg. Chem. 32 (1993) 1251
7. Horrocks Jr. W.D., Templeton D.H., and Zalkin A. Inorg. Chem. 7 (1968) 1552
8. Becke A.D., and Edgecombe K.E. J. Chem. Phys. 92 (1990) 5397
9. Silvi B., and Savin A. Nature 371 (1994) 683
10. Savin A., Nesper R., Wengert S., and Fässler T. Angew. Chem. Int. Ed. Engl. 36 (1997) 1808
11. Silvi B., Fourré I., and Alikhani M. Monatsh. Chem. 136 (2005) 855
12. Fuster F., Sevin A., and Silvi B. J. Comput. Chem. 21 (2000) 509
13. Kohout M., Wagner F.R., and Grin Y. Theor. Chem. Acc. 108 (2002) 150
14. Cpmd, Copyright IBM Corp. 1990-2006, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.
15. Goedecker S., Teter M., and Hutter J. Phys. Rev. B 54 (1996) 1704
16. Hartwigsen C., Goedecker S., and Hutter J. Phys. Rev. B 58 (1998) 3641
17. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
18. Trouiller N., and Martins J.L. Phys. Rev. B 43 (1991) 1993
19. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
20. Rogan J., Garcia G., Valdivia J.A., Orellana W., Romero A.H., Ramírez R., and Kiwi M. Phys. Rev. B 72 (2005) 115421
21. Caputo R., and Alavi A. Mol. Phys. 101 (2003) 1781
22. Li C.-B., Li M.-K., Liu F.-Q., and Fan X.-J. Mod. Phys. Lett. B 18 (2004) 281
23. Humphrey W., Dalke A., and Schulten K. J. Mol. Graphics 14 (1996) 33
24. Murnaghan F. Proc. Natl. Acad. Sci. USA 30 (1944) 244
25. Dacosta P.G., Nielsen O.H., and Kunc K. J. Phys. C: Solid State Phys. 19 (1986) 3163
26. Bernasconi M., Chiarotti G.L., Focher P., Scandolo S., Tosatti E., and Parrinello M. J. Phys. Chem. Solids 56 (1995) 501
27. Goedecker S., and Maschke K. Phys. Rev. A 45 (1992) 88