Molecular oxygen tetramer (O2)4: Intermolecular interactions and implications for the ε solid phase

Physical Review B - Condensed Matter and Materials Physics

Volumn 84, Issue 9, 2011, Pages

  Bartolomei, Massimiliano ^a   Carmona Novillo, Estela ^a   Hernández, Marta I ^a   Pérez Ríos, Jesús ^a   Campos Martínez, José ^a   Hernández Lamoneda, Ramón ^b  

^a INSTITUTO DE FÍSICA FUNDAMENTAL   (Spain)

^b CENTRO DE INVESTIGACIONES QUÍMICAS   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 80053526499     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.092105     Document Type: Article

References (29)

1. L. F. Lundegaard, G. Weck, M. I. McMahon, S. Desgreniers, and P. Loubeyre, Nature (London) NATUAS 0028-0836 10.1038/nature05174 443, 201 (2006). (Pubitemid 44387606)
2. H. Fujihisa, Y. Akahama, H. Kawamura, Y. Ohishi, O. Shimomura, H. Yamawaki, M. Sakashita, Y. Gotoh, S. Takeya, and K. Honda, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.085503 97, 085503 (2006). (Pubitemid 44304303)
3. F. A. Gorelli, L. Ulivi, M. Santoro, and R. Bini, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.63.104110 63, 104110 (2001).
4. J. B. Neaton and N. W. Ashcroft, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.88.205503 88, 205503 (2002).
5. Y. A. Freiman and H. J. Jodl, Phys. Rep. PRPLCM 0370-1573 10.1016/j.physrep.2004.06.002 401, 1 (2004). (Pubitemid 40393458)
6. Y. Akahama and H. Kawamura, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.61.8801 61, 8801 (2000).
7. I. N. Goncharenko, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 94.205701 94, 205701 (2005). (Pubitemid 41481100)
8. Y. Meng, P. J. Eng, J. S. Tse, D. M. Shaw, M. Y. Hu, J. Shu, S. A. Gramcsh, C. Kao, R. J. Hemley, and H. K. Mao, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.0805601105 105, 11640 (2008).
9. R. Steudel and M. W. Wong, Angew. Chem. Int. Ed. PNASA6 1433-7851 10.1002/anie.200604410 46, 1768 (2007). (Pubitemid 46981305)
10. B. Militzer and R. J. Hemley, Nature (London) NATUAS 0028-0836 10.1038/443150a 443, 150 (2006). (Pubitemid 44387590)
11. Y. Ma, A. R. Oganov, and C. W. Glass, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.064101 76, 064101 (2007).
12. A. Becke and E. Johnson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2768530 127, 124108 (2007). (Pubitemid 47502651)
13. E. Johnson, S. Keinan, P. Mori-Sánchez, J. Contreras- García, A. Cohen, and W. Yang, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja100936w 132, 6498 (2010).
14. J. Toulouse, I. C. Gerber, G. Jansen, A. Savin, and J. G. Angyan, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.096404 102, 096404 (2009).
15. C. Long and G. Ewing, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1679066 58, 4824 (1973).
16. L. Biennier, D. Romanini, A. Kachanov, A. Campargue, B. Bussery-Honvault, and R. Bacis, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.481192 112, 6309 (2000).
17. V. Aquilanti, D. Ascenzi, M. Bartolomei, D. Cappelletti, S. Cavalli, M. de Castro Vitores, and F. Pirani, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.69 82, 69 (1999).
18. P. Wormer and A. van der Avoird, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.447867 81, 1929 (1984).
19. M. Bartolomei, M. I. Hernández, J. Campos-Martínez, E. Carmona-Novillo, and R. Hernández-Lamoneda, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b803555e 10, 5374 (2008).
20. M. Bartolomei, E. Carmona-Novillo, J. Campos-Martínez, M. I. Hernández, and R. Hernández-Lamoneda, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3479395 133, 12431 (2010).
21. R. Kendall, J. T. H. Dunning, and R. Harrison, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.462569 96, 6796 (1992).
22. J. van Lenthe, J. van Duijneveldt-van de Rijdt, and F. van Duijneveldt, Adv. Chem. Phys. JCPSA6 0065-2385 10.1002/9780470142943.ch9 69, 521 (1987).
23. H.-J. Werner, molpro, version 2006.1, a package of ab initio programs (2006) [http://www.molpro.net].
24. H. V. Gomonay and V. M. Loktev, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.094423 76, 094423 (2007).
25. C. C. Díaz-Torrejón and I. G. Kaplan, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2011.01.011 381, 67 (2011).
26. W. Grochala, R. Hoffmann, J. Feng, and N. W. Ashcroft, Angew. Chem. Int. Ed. CMPHC2 1433-7851 10.1002/anie.200602485 46, 3620 (2007). (Pubitemid 46981237)
27. 2 interatomic distance in the 10-25 GPa pressure range.
28. Hartree-Fock, CASSCF, and DFT (with the B3LYP and PW91 functionals) calculations have been performed to obtain the corresponding V intra and V inter potentials.
29. A. San-Miguel, H. Libotte, M. Gauthier, G. Aquilanti, S. Pascarelli, and J. P. Gaspard, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.015501 99, 015501 (2007). (Pubitemid 47150502)