Ab initio study of the effects of orientation and corrugation for H 2 adsorbed on polycyclic aromatic hydrocarbons

Journal of Chemical Physics

Volumn 126, Issue 12, 2007, Pages

  Donchev, A G ^a  

^a Algodign LLC   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; BENZENE; CRYSTAL GROWTH; CRYSTAL ORIENTATION; MATHEMATICAL MODELS; PERTURBATION TECHNIQUES; POLYCYCLIC AROMATIC HYDROCARBONS;

ENERGY SURFACE; MOLECULAR HYDROGEN INTERACTION; QUADRUPOLE-QUADRUPOLE INTERACTION;

HYDROGEN;

EID: 34047167007     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2717174     Document Type: Article

References (22)

1. Q. Wang and J. K. Johnson, J. Chem. Phys. 110, 577 (1999).
2. M. Hirscher, M. Becher, M. Haluska et al., J. Alloys Compd. 330-332, 654 (2002).
3. J. Li, T. Furuta, H. Goto, T. Ohashi, Y. Fujiwara, and S. Yip, J. Chem. Phys. 119, 2376 (2003).
4. W.-Q. Deng, X. Xu, and W. A. Goddard, Phys. Rev. Lett. 92, 166103 (2004).
5. R. C. Lochan and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 1357 (2006).
6. V. V. Simonyan, P. Diep, and J. K. Johnson, J. Chem. Phys. 111, 9778 (1999).
7. T. Sagara, J. Ortony, and E. Ganz, J. Chem. Phys. 123, 214707 (2005).
8. F. Tran, J. Weber, T. A. Wesołowski, F. Cheikh, Y. Ellinger, and F. Pauzat, J. Phys. Chem. B 106, 8689 (2002).
9. T. Heine, L. Zhechkov, and G. Seifert, Phys. Chem. Chem. Phys. 6, 980 (2004).
10. A. Ferre-Vilaplana, J. Chem. Phys. 122, 104709 (2005).
11. O. Hübner, A. Glöss, M. Fichtner, and W. Klopper, J. Phys. Chem. A 108, 3019 (2004).
12. A. Ferre-Vilaplana, J. Chem. Phys. 122, 214724 (2005).
13. S. Patchkovskii, J. S. Tse, S. N. Yurchenko, L. Zhechkov, T. Heine, and G. Seifert, Proc. Natl. Acad. Sci. U.S.A. 102, 10439 (2005).
14. J. S. Arellano, L. M. Molina, A. Rubio, and J. A. Alonso, J. Chem. Phys. 112, 8114 (2000).
15. A. G. Donchev, N. G. Galkin, L. B. Pereyaslavets, and V. I. Tarasov, J. Chem. Phys. 125, 244107 (2006).
16. F.-M. Tao and Y.-K. Pan, J. Chem. Phys. 97, 4989 (1992).
17. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
18. A. Artemyev, A. Bibikov, V. Zayets, and I. Bodrenko, J. Chem. Phys. 123, 024103 (2005).
19. A. A. Granovsky, http://www.classic.chem.msu.su/gran/gamess/index.html
20. M. W. Schmidt, K. K. Baldridge, J. A. Boatz et al., J. Comput. Chem. 14, 1347 (1993).
21. A. G. Donchev, N. G. Galkin, and V. I. Tarasov, J. Chem. Phys. (to be published).
22. L. Mattera, F. Rosatelli, C. Salvo, F. Tommasini, U. Valbusa, and G. Vidali, Surf. Sci. 93, 515 (1980).