Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes

Chemical Physics Letters

Volumn 466, Issue 4-6, 2008, Pages 170-175

  Lawson, John W ^a   Bauschlicher Jr , Charles W ^a   Toulouse, Julien ^b   Filippi, Claudia ^c,d   Umrigar, C J ^e  

^a NASA AMES RESEARCH CENTER   (United States)

^b SORBONNE UNIVERSITÉ   (France)

^c UNIVERSITEIT LEIDEN   (Netherlands)

^d UNIVERSITY OF TWENTE   (Netherlands)

^e Laboratory of Atomic and Solid State Physics and Cornell Center for Materials Research   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BINDING ENERGY; BINDING SITES; BIOCHEMISTRY; DENSITY FUNCTIONAL THEORY; FERMI SURFACE; MONTE CARLO METHODS; NANOCOMPOSITES; NANOSTRUCTURED MATERIALS; NANOSTRUCTURES; NANOTUBES; NUCLEAR ENERGY; PERTURBATION TECHNIQUES; POTENTIAL ENERGY;

BASIS SET EFFECTS; COOPERATIVE BINDINGS; ELECTRONIC CORRELATIONS; MODEL SYSTEMS; PLESSET PERTURBATION THEORIES; QUANTUM MONTE CARLO CALCULATIONS; QUANTUM MONTE CARLO STUDIES; SECOND ORDERS;

CARBON NANOTUBES;

EID: 56949105036     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.10.066     Document Type: Article

References (31)

1. Kong J., Franklin N., Zhou C., Chapline M., Peng S., Cho K., and Dai H. Science 287 (2000) 623
2. Ricca A., and Bauschlicher C. Chem. Phys. 323 (2006) 511
3. Yim W.L., Gong X., and Liu Z. J. Chem. Phys. 107 (2003) 9363
4. Zhang Y., Chiuho S., Liu Z., and Li J. J. Phys. Chem. B 110 (2006) 22462
5. Cicero G., Grossmann J., and Galli G. Phys. Rev. B 74 (2006) 035425
6. Foulkes W.M.C., Mitas L., Needs R.J., and Rajagopal G. Rev. Mod. Phys. 73 (2001) 33
7. M.P. Nightingale, C.J. Umrigar (Eds.), Quantum Monte Carlo Methods in Physics and Chemistry, NATO ASI Series C 525, Kluwer, Dordrecht, 1999.
8. Toulouse J., and Umrigar C. J. Chem. Phys. 128 (2008) 174101
9. Umrigar C.J., and Filippi C. Phys. Rev. Lett. 94 (2005) 150201
10. Toulouse J., and Umrigar C.J. J. Chem. Phys. 126 (2007) 084102
11. Umrigar C.J., Toulouse J., Filippi C., Sorella S., and Hennig R.G. Phys. Rev. Lett. 98 (2007) 110201
12. Umrigar C.J., Wilson K.G., and Wilkins J.W. Phys. Rev. Lett. 60 (1998) 1719
13. Umrigar C.J. Phys. Rev. Lett. 71 (1993) 408
14. Metropolis N., Rosenbluth A.W., Rosenbluth M.N., Teller A.H., and Teller E. J. Chem. Phys. 21 (1953) 1087
15. Hastings W.K. Biometrika 57 (1970) 97
16. Umrigar C.J., Nightingale M.P., and Runge K.J. J. Chem. Phys. 99 (1993) 2865
17. Schmidt M.W., et al. J. Comput. Chem. 14 (1993) 1347
18. Sorella S., Casula M., and Rocca D. J. Chem. Phys. 127 (2007) 014105
19. We used the code of E. Shirley to generate norm-conserving Hartree-Fock pseudopotential with the construction by D. Vanderbilt Phys. Rev. B 32 (1985) 8412.
20. Vanderbilt D. Phys. Rev. B 32 (1985) 8412
21. Mitas L., Shirley E.L., and Ceperley D.M. J. Chem. Phys. 95 (1991) 3467
22. Dunning T.H. J. Chem. Phys. 90 (1989) 1007
23. Humbel S., Sieber S., and Morokuma K. J. Chem. Phys. 105 (1996) 1959
24. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys 58 (1980) 1200
25. Perdew J., and Wang Y. Phys. Rev. B 45 (1991) 13244
26. Becke A.D. Phys. Rev. A 38 (1988) 3098
27. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
28. Becke A.D. J. Chem. Phys. 98 (1993) 5648
29. Barone V., and Adamo C. Chem. Phys. Lett. 224 (1994) 432
30. Stephens P.J., Devlin F.J., Chabalowski C.F., and Frisch M.J. J. Phys. Chem. 98 (1994) 11623
31. M.J. Frisch, et al., Gaussian 03, Revision B.05, Gaussian, Inc., Pittsburgh PA, 2003.