Structure and predicted near edge x-ray absorption fine structure spectra for the surface of liquid formamide from molecular-dynamics simulation

Journal of Chemical Physics

Volumn 113, Issue 8, 2000, Pages 3374-3380

  Wojcik, Mark C ^a   Hermansson, Kersti ^a   Siegbahn, Hans O G ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTER SIMULATION; DIFFUSION IN LIQUIDS; ELECTRONIC DENSITY OF STATES; LIQUIDS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; MOLECULAR STRUCTURE; SURFACE TENSION; SURFACES; VAPORS; X RAY SPECTROSCOPY;

DENSITY PROFILES; INTERMOLECULAR INTERACTIONS; LIQUID FORMAMIDE; MOLECULAR DYNAMIC SIMULATION; MOLECULAR ORDERING; NEAR EDGE X RAY ABSORPTION;

AMINES;

EID: 0034702684     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1285883     Document Type: Article

References (19)

1. K. P. Sagarik and R. Ahlrichs, J. Chem. Phys. 86, 5117 (1987).
2. W. L. Jorgensen and C. J. Swenson, J. Am. Chem. Soc. 107, 569 (1985).
3. P. C. Schoester, M. D. Zeidler, T. Radnai, and P. A. Bopp, Z. Naturforsch. A 50, 38 (1995).
4. J. Oberbrodhage, H. Morgner, O. Tapia, and H. O. G. Siegbahn, Int. J. Quantum Chem. 63, 1123 (1997).
5. Y. P. Puhovski and B. M. Rode, Chem. Phys. 190, 61 (1995).
6. E. D. Stevens, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 34, 544 (1978).
7. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
8. S. Nose, J. Chem. Phys. 81, 511 (1984).
9. S. Nose and M. L. Klein, Mol. Phys. 50, 1055 (1983).
10. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
11. D. E. Williams, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. 27, 452 (1971).
12. S. Ono and S. Kondo, Handbook of Physics, Vol. 10, edited by S. Flugge (Springer, Berlin, 1960).
13. S. Toxvaerd, Prog. Surf. Sci. 3, 189 (1973).
14. CRC Handbook of Chemistry and Physics, 68th Ed., editor-in-chief R.C. Weast (CRC, Boca Raton, Florida, 1987).
15. J. W. Cahn and J. E. Hilliard, J. Chem. Phys. 28, 258 (1958).
16. R. Lovett, P. W. DeHaven, J. J. Vieceli, and F. P. Buff, J. Chem. Phys. 58, 1880 (1973).
17. J. Alejandre, D. J. Tildesley, and G. A. Chapela, J. Chem. Phys. 102, 4574 (1995).
18. J. P. R. B. Walton, D. J. Tildesley, and J. S. Rowlinson, Mol. Phys. 48, 1357 (1983).
19. J. Stöhr, NEXAFS Spectroscopy, Springer Series in Surface Sciences, Vol. 25 (Springer, Berlin, 1992), Chap. 9.