Atomistic simulations of CO vibrations in ices relevant to astrochemistry

ChemPhysChem

Volumn 9, Issue 9, 2008, Pages 1271-1277

  Plattner, Nuria ^a   Meuwly, Markus ^a  

^a UNIVERSITY OF BASEL   (Switzerland)

Author keywords

Astrochemistry; Distributed multipole analysis; Interstellar ice; IR spectroscopy; Molecular dynamics

Indexed keywords

CARBON MONOXIDE; INFRARED SPECTROSCOPY; MOLECULAR DYNAMICS; MOLECULES; RED SHIFT;

ANHARMONIC POTENTIAL; ASTROCHEMISTRY; ATOMIC MULTIPOLE MOMENTS; ATOMISTIC SIMULATIONS; CHARACTERISTIC SHAPES; DISTRIBUTED MULTIPOLE ANALYSIS; INTERSTELLAR ICE; MOLECULAR DYNAMICS SIMULATIONS;

ICE;

CARBON MONOXIDE; ICE;

ALGORITHM; ARTICLE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; INFRARED SPECTROPHOTOMETRY; MICROCLIMATE;

ALGORITHMS; CARBON MONOXIDE; COMPUTER SIMULATION; EXTRATERRESTRIAL ENVIRONMENT; ICE; MOLECULAR CONFORMATION; SPECTROPHOTOMETRY, INFRARED;

EID: 48249146156     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200800030     Document Type: Article

References (34)

1. K. M. Merrill, R. W. Russel, B. T. Soifer, Astrophys. J. 1976, 207, 763-769.
2. B. T. Soifer, R. C. Puetter, R. W. Russel, S. P. Willner, P. M. Harvey, F. C. Gillett, Astrophys. J. 1979, 232, L53-L57.
3. S. A. Sandford, L. J. Allamandola, Icarus 1988, 76, 201-224.
4. A. Al-Halabi, H. J. Fraser, G. J. Kroes, E. F. van Dishoeck, Astron. Astrophys. 2004, 422, 777-791.
5. H. J. Fraser, M. P. Colling, J. W. Dever, M. R. S. McCoustra, Mon. Not. R. Astron. Soc. 2004, 353, 59-68.
6. M. E. Palumbo, G. Strazzulla, Astron. Astrophys. 1993, 269, 568-580.
7. P. A. Gerakines, W. A. Schutte, J. M. Greenberg, E. F. van Dishoeck, Astron. Astrophys. 1995, 296, 810-818.
8. M. P. Collings, J. W. Dever, H. J. Fraser, M. R. S. McCoustra, D. Williams, Astrophys. J. 2003, 583, 1058-1062.
9. B. Schmitt, J. M. Greenberg, R. J. A. Grim, Astrophys. J. 1989, 340, L33-L36.
10. P. Jenniskens, D. F. Blake, Science 1994, 265, 753-756.
11. D. R. Nutt, M. Meuwly, Biophys. J. 2003, 85, 3612-3623.
12. M. Meuwly, ChemPhysChem 2006, 7, 2061-2063.
13. N. Plattner, M. Meuwly, Biophys. J. 2008, 94, 2505-2515.
14. A. D. MacKerell, Jr., D. Bashford, M. Bellott, R. L. Dunbrack, Jr., J. D. Evanseck, M. J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph-McCarthy, L. Kuchnir, K. Kuczera, F. T. K. Lau, C. Mattos, S. Michnick, T. Ngo, D. T. Nguyen, B. Prodhom, W. E. Reiher III, B. Roux, M. Schlenkrich, J. C. Smith, R. Stote, J. E. Straub, M. Watanabe, J. Wiorkiewicz-Kuczera, D. Yin, M. Karplus, J. Phys. Chem. B 1998, 102, 3586.
15. J. N. Huffaker, J. Chem. Phys. 1976, 64, 3175-3181.
16. J. N. Huffaker, J. Chem. Phys. 1976, 64, 4564-4570.
17. A. J. Stone, The Theory of Intermolecular Forces, Clarendon, Oxford, 1996.
18. A. J. Stone, J. Chem. Theory Comput. 2005, 1, 1128-1132.
19. W. L. Jorgensen, J. D. Chandrasekhar, J. D. Madura, R. W. Impey, M. L. Klein, J. Chem. Phys. 1983, 79, 926.
20. N. Kumagai, K. Kawamura, T. Yokokawa, Mol. Simul. 1994, 12, 177-186.
21. C. J. Burnham, J. C. Li, M. Leslie, J. Phys. Chem. B 1997, 101, 6192-6195.
22. W. van Gunsteren, H. Berendsen, Mol. Phys. 1977, 34, 1311.
23. Y. Wu, H. Tepper, G. Voth, J. Chem. Phys. 2006, 124, 024503.
24. M. P. Allen, D. J. Tildesley, Computer Simulation of Liquids, Clarendon, Oxford, 1987.
25. G. E. Ewing, J. Chem. Phys. 1962, 37, 2250-2256.
26. P. Berens, K. Wilson, J. Chem. Phys. 1981, 74, 4872-4882.
27. A. K. Soper, Chem. Phys. 2000, 258, 121-137.
28. J. Bouwman, W. Ludwig, Z. Awad, K. I. Oeberg, G. W. Fuchs, E. F. van Dishoeck, H. Linnartz, Astron. Astrophys. 2007, 476, 995-1003.
29. A. G. G. M. Tielens, A. T. Tokunaga, T. R. Geballe, F. Baas, Astrophys. J. 1991, 381, 181-199.
30. P. A. Gerakines, J. J. Bray, A. Davis, C. R. Richey, Astrophys. J. 2005, 620, 1140-1150.
31. M. Bernstein, D. Cruikshank, S. Sandford, Icarus, 2005, 179, 527-534.
32. K. I. Oeberg, H. J. Fraser, A. C. A. Boogert, S. E. Bisschop, G. W. Fuchs, E. F. van Dishoeck, H. Linnartz, Astron. Astrophys., 2007, 462, 1187-1198.
33. G. Maroulis, J. Phys. Chem. 1996, 100, 13466-13473.
34. G. Maroulis, Chem. Phys. Lett. 2001, 334, 214-219.