Density functional theory approach to noncovalent interactions via monomer polarization and Pauli blockade

Physical Review Letters

Volumn 104, Issue 16, 2010, Pages

  Rajchel, Łukasz ^a,b   Zuchowski, Piotr S ^c   Szczȩśniak, Małgorzata M ^a   Chałasiński, Grzegorz ^b  

^a OAKLAND UNIVERSITY   (United States)

^b UNIVERSITY OF WARSAW   (Poland)

^c DURHAM UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EXCHANGE-CORRELATION POTENTIAL; EXCLUSION PRINCIPLE; GAS INTERACTION; INTERACTION ENERGIES; NON-COVALENT INTERACTION; RARE-GAS DIMER;

BENCHMARKING; DISPERSIONS; HYDROGEN BONDS; INERT GASES; MONOMERS; OLIGOMERS; POLARIZATION;

DENSITY FUNCTIONAL THEORY;

EID: 77951131254     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.104.163001     Document Type: Article

References (34)

1. B.I. Lundqvist, Y. Andersson, H. Shao, S. Chan, and D.C. Langreth, Int. J. Quantum Chem. IJQCB2 0020-7608 56, 247 (1995). 10.1002/qua.560560410
2. S. Grimme, J. Comput. Chem. JCCHDD 0192-8651 25, 1463 (2004). 10.1002/jcc.20078
3. X. Xu and W.A. Goddard III, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 101, 2673 (2004). 10.1073/pnas.0308730100
4. O.A. von Lilienfeld, I. Tavernelli, U. Rothlisberger, and D. Sebastiani, Phys. Rev. Lett. 93, 153004 (2004). PRLTAO 0031-9007 10.1103/PhysRevLett.93. 153004
5. D.G. Truhlar and Y. Zhao, J. Chem. Phys. 125, 194101 (2006). JCPSA6 0021-9606 10.1063/1.2370993
6. J. Toulouse, I.C. Gerber, G. Jansen, A. Savin, and J.G. Ángyán, Phys. Rev. Lett. 102, 096404 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.102.096404
7. B.G. Janesko, T.M. Henderson, and G.E. Scuseria, J. Chem. Phys. 130, 081105 (2009). JCPSA6 0021-9606 10.1063/1.3090814
8. R. Ahlrichs, R. Penco, and G. Scoles, Chem. Phys. 19, 119 (1977); CMPHC2 0301-0104 10.1016/0301-0104(77)85124-0
9. X. Wu, M.C. Vargas, S. Nayak, V. Lotrich, and G. Scoles, J. Chem. Phys. 115, 8748 (2001). JCPSA6 0021-9606 10.1063/1.1412004
10. A.J. Misquitta, B. Jeziorski, and K. Szalewicz, Phys. Rev. Lett. 91, 033201 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.91.033201
11. A. Heßelmann and G. Jansen, Chem. Phys. Lett. 367, 778 (2003). CHPLBC 0009-2614 10.1016/S0009-2614(02)01796-7
12. A.D. Becke and E.R. Johnson, J. Chem. Phys. 127, 124108 (2007). JCPSA6 0021-9606 10.1063/1.2768530
13. M. Dion, H. Rydberg, E. Schröder, D.C. Langreth, and B.I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). PRLTAO 0031-9007 10.1103/PhysRevLett.92. 246401
14. G.J. Williams and A.J. Stone, J. Chem. Phys. 119, 4620 (2003); JCPSA6 0021-9606 10.1063/1.1594722
15. A.J. Misquitta and A.J. Stone, Mol. Phys. 106, 1631 (2008). MOPHAM 0026-8976 10.1080/00268970802258617
16. M. Gutowski and L. Piela, Mol. Phys. 64, 337 (1988). MOPHAM 0026-8976 10.1080/00268978800100263
17. Ł. Rajchel, P.S. Żuchowski, M.M. Szczȩ́niak, and G. Chałasiński, Chem. Phys. Lett. 486, 160 (2010). CHPLBC 0009-2614 10.1016/j.cplett.2009.12.083
18. J.G. Ángyán, I.C. Gerber, A. Savin, and J. Toulouse, Phys. Rev. A 72, 012510 (2005). PLRAAN 1050-2947 10.1103/PhysRevA.72.012510
19. H.-J. Werner, P.J. Knowles, R. Lindh, F.R. Manby, M. Schütz, Molpro, version 2009.2, http://www.molpro.net
20. W. Koch and M.C. Holthausen, A Chemists Guide to Density Functional Theory (Wiley-VCH Verlag GmbH, Weinheim, 2001).
21. M. Grüning, O.V. Gritsenko, S.J.A. van Gisbergen, and E.J. Baerends, J. Chem. Phys. 114, 652 (2001). JCPSA6 0021-9606 10.1063/1.1327260
22. S.M. Cybulski and C.E. Seversen, J. Chem. Phys. 122, 014117 (2005). JCPSA6 0021-9606 10.1063/1.1829044
23. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
24. Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998). PRLTAO 0031-9007 10.1103/PhysRevLett.80.890
25. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). JCPSA6 0021-9606 10.1063/1.478522
26. A.J. Misquitta and K. Szalewicz, Chem. Phys. Lett. 357, 301 (2002). CHPLBC 0009-2614 10.1016/S0009-2614(02)00533-X
27. G. Jansen and A. Heßelmann, J. Phys. Chem. A 105, 11156 (2001). JPCAFH 1089-5639 10.1021/jp0112774
28. A.J. Misquitta, R. Podeszwa, B. Jeziorski, and K. Szalewicz, J. Chem. Phys. 123, 214103 (2005). JCPSA6 0021-9606 10.1063/1.2135288
29. K. Patkowski, G. Murdachaew, C.-M. Fou, and K. Szalewicz, Mol. Phys. 103, 2031 (2005). MOPHAM 0026-8976 10.1080/00268970500130241
30. G.R. Ahmadi, J. Almlöf, and I. Røeggen, Chem. Phys. 199, 33 (1995). CMPHC2 0301-0104 10.1016/0301-0104(95)00206-4
31. A.A. Buchachenko, R. Krems, M.M. Szczȩ́niak, Y.-D. Xiao, L.A. Viehland, and G. Chałasiński, J. Chem. Phys. 114, 9919 (2001). JCPSA6 0021-9606 10.1063/1.1370530
32. P. Jurečka, J. Šponer, J. Černý, and P. Hobza, Phys. Chem. Chem. Phys. 8, 1985 (2006). PPCPFQ 1463-9076 10.1039/b600027d
33. A. Halkier, W. Klopper, T. Helgaker, P. Jørgensen, and P.R. Taylor, J. Chem. Phys. 111, 9157 (1999). JCPSA6 0021-9606 10.1063/1.479830
34. R. Bukowski, J. Sadlej, B. Jeziorski, P. Jankowski, K. Szalewicz, S.A. Kucharski, H.L. Williams, and B.M. Rice, J. Chem. Phys. 110, 3785 (1999). JCPSA6 0021-9606 10.1063/1.479108