Raman spectra from ab initio molecular dynamics and its application to liquid S -methyloxirane

Journal of Chemical Physics

Volumn 141, Issue 9, 2014, Pages

  Luber, Sandra ^a   Iannuzzi, Marcella ^a   Hutter, Jürg ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; LIQUIDS; RAMAN SCATTERING; SOFTWARE PACKAGES;

AB INITIO MOLECULAR DYNAMICS; AMBIENT CONDITIONS; COMPUTATIONALLY EFFICIENT; DYNAMICAL EFFECTS; ELECTRIC DIPOLE POLARIZABILITY; GAUSSIAN AND PLANE WAVE METHODS; HARMONIC APPROXIMATION; SIMULATED SPECTRA;

MOLECULAR DYNAMICS;

EID: 84907042758     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4894425     Document Type: Article

References (97)

1. E. B. Wilson Jr., J. C. Decius, and P. C. Cross, Molecular Vibrations (McGraw-Hill, New York, 1955).
2. J. Neugebauer, M. Reiher, C. Kind, and B. A. Hess, J. Comput. Chem. 23, 895 (2002). 10.1002/jcc.10089
3. D. A. Long, The Raman Effect: A Unified Treatment of the Theory of Raman Scattering by Molecules (John Wiley & Sons, New York, 2002).
4. M.-P. Gaigeot, Phys. Chem. Chem. Phys. 12, 3336 (2010). 10.1039/b924048a
5. S. Luber and M. Reiher, J. Phys. Chem. A 113, 8268 (2009). 10.1021/jp902828r
6. K. H. Hopmann, K. Ruud, M. Pecul, A. Kudelski, M. Drač inský, and P. Bouř , J. Phys. Chem. B 115, 4128 (2011). 10.1021/jp110662w
7. M. Kaminski, A. Kudelski, and M. Pecul, J. Phys. Chem. B 116, 4976 (2012). 10.1021/jp300699e
8. S. Luber, J. Phys. Chem. A 117, 2760 (2013). 10.1021/jp400105u
9. A. Miani, M. S. Helfand, and S. Raugei, J. Chem. Theory Comput. 5, 2158 (2009). 10.1021/ct900131q
10. J. R. Cheeseman, M. S. Shaik, P. L. A. Popelier, and E. W. Blanch, J. Am. Chem. Soc. 133, 4991 (2011). 10.1021/ja110825z
11. J. Hudevoca, K. H. Hopmann, and P. Bouř , J. Phys. Chem. B 116, 336 (2012). 10.1021/jp208785a
12. J. Kessler, M. Drač insky, and P. Bouř , J. Comput. Chem. 34, 366 (2013). 10.1002/jcc.23143
13. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985). 10.1103/PhysRevLett.55.2471
14. D. Marx and J. Hutter, Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods (Cambridge University Press, Cambridge, 2009).
15. A. Putrino and M. Parrinello, Phys. Rev. Lett. 88, 176401 (2002). 10.1103/PhysRevLett.88.176401
16. M. Pagliai, C. Cavazzoni, G. Cardini, G. Erbacci, M. Parrinello, and V. Schettino, J. Chem. Phys. 128, 224514 (2008). 10.1063/1.2936988
17. R. D. King-Smith and R. Resta, Phys. Rev. B 47, 1651 (1993). 10.1103/PhysRevB.47.1651
18. R. Resta, Europhys. Lett. 22, 133 (1993). 10.1209/0295-5075/22/2/010
19. R. Resta, Rev. Mod. Phys. 66, 899 (1994). 10.1103/RevModPhys.66.899
20. Q. Wan, L. Spanu, G. A. Galli, and F. Gygi, J. Chem. Theory Comput. 9, 4124 (2013). 10.1021/ct4005307
21. M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, and B. Kirchner, Phys. Chem. Chem. Phys. 15, 6608 (2013). 10.1039/c3cp44302g
22. N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997). 10.1103/PhysRevB.56.12847
23. P. L. Silvestrelli and M. Parrinello, Phys. Rev. Lett. 82, 3308 (1999). 10.1103/PhysRevLett.82.3308
24. P. L. Silvestrelli and M. Parrinello, J. Chem. Phys. 111, 3572 (1999). 10.1063/1.479638
25. B. Kirchner and J. Hutter, J. Chem. Phys. 121, 5133 (2004). 10.1063/1.1785780
26. M. Salanne, R. Vuilleumier, P. A. Madden, C. Simon, P. Turq, and B. Guillot, J. Phys.: Condens. Matter 20, 494207 (2008). 10.1088/0953-8984/20/49/494207
27. X. Gonze and J.-P. Vigneron, Phys. Rev. B 39, 13120 (1989). 10.1103/PhysRevB.39.13120
28. X. Gonze, Phys. Rev. A 52, 1096 (1995). 10.1103/PhysRevA.52.1096
29. A. Putrino, D. Sebastiani, and M. Parrinello, J. Chem. Phys. 113, 7102 (2000). 10.1063/1.1312830
30. R. W. Nunes and X. Gonze, Phys. Rev. B 63, 155107 (2001). 10.1103/PhysRevB.63.155107
31. V. Weber, M. Iannuzzi, S. Giani, J. Hutter, R. Declerck, and M. Waroquier, J. Chem. Phys. 131, 014106 (2009). 10.1063/1.3156803
32. J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, and J. Hutter, Comput. Phys. Commun. 167, 103 (2005). 10.1016/j.cpc.2004.12.014
33. G. Placzek, " Rayleigh-Streuung und Raman-Effekt," in Handbuch der Radiologie, edited by E. Marx (Akademische Verlagsgesellschaft, Leipzig, 1934). Vol. 6, p. 205.
34. P. L. Polavarapu, L. Hecht, and L. D. Barron, J. Phys. Chem. 97, 1793 (1993). 10.1021/j100111a014
35. R. Resta, Phys. Rev. Lett. 80, 1800 (1998). 10.1103/PhysRevLett.80.1800
36. W. Kohn and L. J. Sham, Phys. Rev. 140, 1133 (1965). 10.1103/PhysRev.140.A1133
37. R. M. Dreizler and E. K. U. Gross, Density Functional Theory-An Approach to the Quantum Many-Body Problem (Springer-Verlag, Berlin, 1990).
38. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
39. H. Eschrig, The Fundamentals of Density Functional Theory, 2nd ed. (Gutenbergplatz, Leipzig, 2003).
40. K. Capelle, Braz. J. Phys. 36, 1318 (2006). 10.1590/S0103-97332006000700035
41. R. M. Martin, Electronic Structure-Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004).
42. I. N. Levine, Quantum Chemistry, 5th ed. (Prentice Hall, Upper Saddle River, 2000).
43. E. J. Baerends, Theor. Chem. Acc. 103, 265 (2000). 10.1007/s002140050031
44. R. G. Gordon, J. Chem. Phys. 42, 3658 (1965). 10.1063/1.1695777
45. D. A. McQuarrie, Statistical Mechanics (University Science Books, Sausalito, CA, 2000).
46. R. Ramírez, T. López-Ciudad, P. Kumar, and D. Marx, J. Chem. Phys. 121, 3973 (2004). 10.1063/1.1774986
47. CP2K developers group, URL: http://www.cp2k.org.
48. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
49. J. P. Perdew, Phys. Rev. B 33, 8822 (1986). 10.1103/PhysRevB.33.8822
50. J. Neugebauer and B. A. Hess, J. Chem. Phys. 118, 7215 (2003). 10.1063/1.1561045
51. M. Reiher, G. Brehm, and S. Schneider, J. Phys. Chem. A 108, 734 (2004). 10.1021/jp0366116
52. S. Luber, C. Herrmann, and M. Reiher, J. Phys. Chem. B 112, 2218 (2008). 10.1021/jp0756404
53. S. Luber and M. Reiher, Chem. Phys. 346, 212 (2008). 10.1016/j.chemphys.2008.01.046
54. C. R. Jacob, S. Luber, and M. Reiher, ChemPhysChem 9, 2177 (2008). 10.1002/cphc.200800448
55. C. R. Jacob, S. Luber, and M. Reiher, J. Phys. Chem. B 113, 6558 (2009). 10.1021/jp900354g
56. C. R. Jacob, S. Luber, and M. Reiher, Chem.-Eur. J. 15, 13491 (2009). 10.1002/chem.200901840
57. S. Luber, J. Neugebauer, and M. Reiher, J. Chem. Phys. 130, 064105 (2009). 10.1063/1.3069834
58. S. Luber and M. Reiher, ChemPhysChem 10, 2049 (2009). 10.1002/cphc.200900255
59. S. Luber and M. Reiher, J. Phys. Chem. B 114, 1057 (2010). 10.1021/jp909483q
60. O. Mohammed, S. Luber, V. S. Batista, and E. T. J. Nibbering, J. Phys. Chem. A 115, 7550 (2011). 10.1021/jp202277t
61. T. Weymuth, M. P. Haag, K. Kiewisch, S. Luber, S. Schenk, C. R. Jacob, C. Herrmann, J. Neugebauer, and M. Reiher, J. Comput. Chem. 33, 2186 (2012). 10.1002/jcc.23036
62. S. Luber, K. Adamczyk, E. T. J. Nibbering, and V. S. Batista, J. Phys. Chem. A 117, 5269 (2013). 10.1021/jp403342w
63. B. Varnholt, P. Oulevey, S. Luber, C. Kumara, A. Dass, and T. Bürgi, J. Phys. Chem. C 118, 9604 (2014). 10.1021/jp502453q
64. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
65. P. L. Silvestrelli, M. Bernasconi, and M. Parrinello, Chem. Phys. Lett. 277, 478 (1997). 10.1016/S0009-2614(97)00930-5
66. M.-P. Gaigeot and M. Sprik, J. Phys. Chem. B 107, 10344 (2003). 10.1021/jp034788u
67. J.-W. Handgraaf, E. J. Meijer, and M.-P. Gaigeot, J. Chem. Phys. 21, 10111 (2004). 10.1063/1.1809595
68. M.-P. Gaigeot, R. Vuilleumier, M. Sprik, and D. Borgis, J. Chem. Theory Comput. 1, 772 (2005). 10.1021/ct050029z
69. D. C. Marinica, G. Greoir, C. Desfrançois, J. P. Schermann, D. Borgis, and M. P. Gaigeot, J. Phys. Chem. A 110, 8802 (2006). 10.1021/jp062114o
70. M.-P. Gaigeot, Phys. Chem. Chem. Phys. 12, 10198 (2010). 10.1039/C003485A
71. A. Cimas, T. D. Vaden, T. S. J. A. de Boer, L. C. Snoek, and M.-P. Gaigeot, J. Chem. Theory Comput. 5, 1068 (2009). 10.1021/ct900057s
72. A. Cimas, P. Maitre, G. Ohanessian, and M.-P. Gaigeot, J. Chem. Theory Comput. 5, 2388 (2009). 10.1021/ct900179d
73. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
74. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
75. S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996). 10.1103/PhysRevB.54.1703
76. C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998). 10.1103/PhysRevB.58.3641
77. M. Krack, Theor. Chem. Acc. 114, 145 (2005). 10.1007/s00214-005-0655-y
78. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). 10.1063/1.3382344
79. D. R. Lide, CRC Handbook of Chemistry and Physics, 90th ed. (CRC Press, Cleveland, Ohio, 2009).
80. S. Nosé, J. Chem. Phys. 81, 511 (1984). 10.1063/1.447334
81. S. Nosé, Mol. Phys. 52, 255 (1984). 10.1080/00268978400101201
82. M. Brehm and B. Kirchner, J. Chem. Inf. Model. 51, 2007 (2011). 10.1021/ci200217w
83. W. G. Bickley, Math. Gaz. 25, 19 (1941). 10.2307/3606475
84. F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). 10.1039/b508541a
85. F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). 10.1039/b515623h
86. M. E. Casida, " Time-dependent density functional response theory for molecules," in Recent Advances in Density Functional Methods, edited by D. P. Chong (World Scientific, Singapore, 1995), Vol. 1, pp. 155-192.
87. L. D. Barron and P. L. Polavarapu, Mol. Phys. 65, 659 (1988). 10.1080/00268978800101311
88. M. Carnell, S. Peyerimhoff, A. Breest, K. Gödderz, P. Ochmann, and J. Hermes, Chem. Phys. Lett. 180, 477 (1991). 10.1016/0009-2614(91)85153-N
89. P. K. Bose, P. L. Polavarapu, L. D. Barron, and L. D. Hecht, J. Phys. Chem. 94, 1734 (1990). 10.1021/j100368a006
90. M. C. Tam, N. J. Russ, and T. D. Crawford, J. Chem. Phys. 121 (8), 3550-3557 (2004). 10.1063/1.1772352
91. M. Reiher, V. Liégeois, and K. Ruud, J. Phys. Chem. A 109, 7567 (2005). 10.1021/jp052123h
92. J. Šebestík and P. Bouř , J. Phys. Chem. Lett. 2, 498 (2011). 10.1021/jz200108v
93. J. Bloino and V. Barone, J. Chem. Phys. 136, 124108 (2012). 10.1063/1.3695210
94. See supplementary material at http://dx.doi.org/10.1063/1.4894425 E-JCPSA6-141-033434 for the spectra.
95. M. Sprik, J. Hutter, and M. Parrinello, J. Chem. Phys. 105, 1142 (1996). 10.1063/1.471957
96. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
97. C. Zhang, D. Donadio, F. Gygi, and G. Galli, J. Chem. Theory Comput. 7, 1443 (2011). 10.1021/ct2000952