Application of the method of increments to the adsorption of H2S on Graphene

International Journal of Quantum Chemistry

Volumn 109, Issue 13, 2009, Pages 3055-3062

  Beate, Paulus ^a   Rosciszewski, Krzysztof ^b,c  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

^b MAX PLANCK INSTITUT FÜR PHYSIK KOMPLEXER SYSTEME   (Germany)

^c JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

Adsorption energy; Graphene; Local correlation methods

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION ENERGY; CCSD; CORRELATION ENERGY; CORRELATION TREATMENT; GRAPHENE; GRAPHENE LAYERS; GRAPHENES; LOCAL CORRELATION METHODS; LOCALIZED ORBITALS; ORBITALS;

ADSORPTION; GRAPHITE; MOLECULES;

CORRELATION METHODS;

EID: 70349297491     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22233     Document Type: Article

References (20)

1. Dreizler, R. M.; Gross, E. K. U. Density Functional Theory; Springer: Berlin, 1990.
2. Stollhoff, G.; Fulde, P. J Chem Phys 1980, 73, 4548.
3. Pulay, P. Chem Phys Lett 1983,100, 151.
4. Stoll, H. Phys Rev B 1992, 46, 6700.
5. Flocke, N.; Bartlett, R. J. Chem Phys Lett 2003, 367, 80.
6. Malsen, P. E.; Head-Gordon, M. Chem Phys Lett 1998, 283, 102.
7. Stoll, H. Chem Phys Lett 1992, 191, 548.
8. Stoll, H. J Chem Phys 1992, 97, 8449.
9. Paulus, B. Phys Rep 2006, 428, 1.
10. Müller, C.; Herschend, B.; Hermansson, K.; Paulus, B. J Chem Phys 2008, 128, 214701.
11. Becke, A. D. J Chem Phys 1993, 98, 5648.
12. Lee, C.; Yang, W.; Parr, R. Phys Rev B 1998, 37, 785.
13. Dunning, T. H., Jr. J Chem Phys 1989, 90, 1007.
14. Boys, S. F.; Bernardi, F. Mol Phys 1970, 19, 553.
15. van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Lenthe, J. H. Chem Rev 1994, 94, 1873.
16. Foster, J. M.; Boys, S. F. Rev Mod Phys 1960, 32, 296.
17. Werner, H.-J.; Knowles, P. J.; Almlof, J.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Dee- gan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schiitz, M.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. MOLPRO version 2006.2-A package of Ab Initio Programs; MOLPRO: Cardiff, UK, 2006.
18. Hampel, C.; Peterson, K.; Werner, H.-J. Chem Phys Lett 1992, 190,1.
19. Watts, J. D.; Gauss, J.; Bartlett, R. J. J Chem Phys 1995, 98, 8718.
20. Deegan, M. J. O.; Knowles, P. J. Chem Phys Lett 1994, 227, 321.