Raman and infrared spectra of cellobiose in the solid state: What can be learned from single-molecule calculations?

Chemical Physics Letters

Volumn 514, Issue 4-6, 2011, Pages 284-290

  Xie, Hong Bin ^a   Pincu, Madeleine ^a   Brauer, Brina ^b   Gerber, R Benny ^a,b   Bar, Ilana ^c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^c BEN GURION UNIVERSITY OF THE NEGEV   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

CELLOBIOSE; CLASSICAL MOLECULAR DYNAMICS; ENVIRONMENT EFFECTS; RAMAN AND INFRARED SPECTRA; RAMAN SCATTERING SPECTRA; SELF-CONSISTENT FIELD; SINGLE-MOLECULE;

MOLECULAR DYNAMICS; SPECTROSCOPY;

MOLECULES;

EID: 80053242777     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.08.082     Document Type: Article

References (47)

1. J.P. Simons Mol. Phys. 107 2009 2435
2. J.P. Simons, R.A. Jockusch, P. arabal, I. Hünig, R.T. Kroemer, N.A. Macleod, and L.C. Snoek Int. Rev. Phys. Chem. 24 2005 489
3. M.S. de Vries, and P. Hobza Annu. Rev. Phys. Chem. 58 2007 585
4. T.S. Zwier J. Phys. Chem. A 110 2006 4134
5. A. Golan, N. Mayorkas, S. Rosenwaks, and I. Bar J. Chem. Phys. 131 2009 024305
6. N. Mayorkas, I. Malka, and I. Bar Phys. Chem. Chem. Phys. 13 2011 6808
7. S.E. Barrows, F.J. Dulles, C.J. Cramer, A.D. French, and D.G. Truhlar Carbohydr. Res. 276 1995 219
8. J.C. Corchado, M.L. Sánchez, and M.A. Aguilar J. Am. Chem. Soc. 126 2004 7311
9. A. Kovacs, and A.Y. Ivanov J. Phys. Chem. B 113 2009 2151
10. B. Brauer, M. Pincu, V. Buch, I. Bar, J.P. Simons, and R.B. Gerber J. Phys. Chem. A 115 2011 5859
11. M. Pincu, E. J. Cocinero, N. Mayorkas, B. Brauer, B. G. Davis, R. B. Gerber, J. P. Simons, J. Phys. Chem. A dx.doi.org/10.1021/jp112109p.
12. E.J. Cocinero, D.P. Gamblin, B.G. Davis, and J.P. Simons J. Am. Chem. Soc. 131 2009 11117
13. A.D. French, and G.P. Johnson Can. J. Chem. 84 2006 603
14. A.D. French, and G.P. Johnson Mol. Simul. 34 2008 365
15. W.B. Bosma, M. Appell, J.L. Willett, and F.A. Momany J. Mol. Struct. Theochem. 776 2006
16. G.L. Strati, J.L. Willett, and F.A. Momany Carbohydr. Res. 337 2002 1833
17. C.J. Brown J. Chem. Soc. A 1966 927
18. S.S.C. Chu, and G.A. Jeffrey Acta Crystallogr. B24 1968 830
19. G.A. Jeffrey Acta Crystallogr. B 46 1990 89
20. U. Olsson, A.S. Serianni, and R. Stenutz J. Phys. Chem. B 112 2008 4447
21. Gaussian 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004.
22. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuis, and J.A. Montgomery J. Comput. Chem. 14 1993 1347
23. M.S. Gordon, and M.W. Schmidt C. Dysktra, G. Frenking, K. Kim, G. Scuseria, Theory and Applications of Computational Chemistry. The First Forty Years 2005 Elsevier B. V Amsterdam 1167 1189
24. G.M. Chaban, J.O. Jung, and R.B. Gerber J. Chem. Phys. 111 1999 1823
25. L. Pele, B. Brauer, and R.B. Gerber Theoret. Chem. Acc. 117 2007 69
26. J.J.P. Stewart J. Comp. Chem. 10 1989 209
27. J.P. Merrick, D. Moran, and L. Radom J. Phys. Chem. A 111 2007 11683
28. B. Brauer, G.M. Chaban, and R.B. Gerber Phys. Chem. Chem. Phys. 6 2004 2543
29. J.O. Jung, and R.B. Gerber J. Chem. Phys. 105 1996 10682
30. V. Krishnakumar, and N. Prabavathi J. Raman Spectros. 39 2008 679
31. M.-P. Gaigeot, and M. Sprik J. Phys. Chem. B 107 2003 10344
32. M.-P. Gaigeot, M. Martinez, and R. Vuilleumier Molec. Phys. 105 2007 2857
33. M.-P. Gaigeot, M. Martinez, and R. Vuilleumier Molec. Phys. 105 2007 2857
34. V. Buch, A. Milet, R. Vacha, P. Jungwirth, and J.P. Devlin Proc. Nat. Acad. Sci. 104 2007 7342
35. V. de Vondele, M. Krack, F. Mohammed, M. Parrinello, T. Chassaing, and J. Hutter Comput. Phys. Comm. 167 2005 103
36. CP2K (QUICKSTEP) website, http://cp2k.berlios.de.
37. S. Goedecker, M. Teter, and M. Hutter Phys. Rev. B: Condensed Matter 54 1996 1703
38. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg J. Chem. Phys. 132 2010 154104
39. R. Vacha, L. Cwiklik, J. Rezac, P. Hobza, P. Jungwirth, K. Valsaraj, S. Bahr, and V. Kempter J. Phys. Chem. A 112 2008 4942
40. A.D. Becke Phys. Rev. A38 1988 3098
41. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B37 1988 785
42. G.J. Martyna, and M.E. Tuckerman J. Chem. Phys. 110 1999 2810
43. M. Pagliai, C. Cavazzoni, G. Cardini, G. Erbacci, M. Parrinello, and V. Schettino J. Chem. Phys. 128 2008 224514
44. A. Putrino, and M. Parrinello Phys. Rev. Lett. 88 2002 176401
45. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel Chem. Phys. Lett. 162 1989 165
46. S. Grimme J. Comp. Chem. 27 2006 1787
47. D. Rappoport, and F. Furche J. Chem. Phys. 133 2010 134105