A flexible and polarizable methanol model has been developed on the basis of charge response kernel (CRK) theory. The present CRK methanol model well reproduces bulk liquid and interfacial properties, including density, enthalpy of vaporization, diffusion coefficient, surface tension, and radial distribution functions. The modeling of intramolecular potential incorporates the anharmonic coupling effects pertinent to the Fermi resonance of stretching and bending overtones, with its effective quantum correction. Therefore, the present methanol model can describe the vibrational spectroscopic features of infrared, Raman, and sum frequency generation spectra of C–H or C–D stretching region of methanol or deuterated methanol on the same footing. This model allows for further detailed analysis of C–H vibrations of alkyl moieties by molecular dynamics simulation.
REFERENCES
1.
T.
Yamaguchi
, K.
Hidaka
, and A. K.
Soper
, Mol. Phys.
96
, 1159
(1999
).2.
T.
Yamaguchi
, K.
Hidaka
, and A. K.
Soper
, Mol. Phys.
97
, 603
(1999
).3.
A. K.
Adya
, L.
Bianchi
, and C. J.
Wormald
, J. Chem. Phys.
112
, 4231
(2000
).4.
A. H.
Narten
and A.
Habenschuss
, J. Chem. Phys.
80
, 3387
(1984
).5.
M.
Magini
, G.
Paschina
, and G.
Piccaluga
, J. Chem. Phys.
77
, 2051
(1982
).6.
S.
Kashtanov
, A.
Augustson
, J.
Rubensson
, J.
Nordgren
, H.
Agren
, J. H.
Guo
, and Y.
Luo
, Phys. Rev. B
71
, 104205
(2005
).7.
L. K.
Iwaki
and D. D.
Dlott
, Chem. Phys. Lett.
321
, 419
(2000
).8.
M.
Falk
and E.
Whalley
, J. Chem. Phys.
34
, 1554
(1961
).9.
W. F.
Passchier
, E. R.
Klompmaker
, and M.
Mandel
, Chem. Phys. Lett.
4
, 485
(1970
).10.
M.
Schwartz
, A.
Moradi-Araghi
, and W. H.
Koehler
, J. Mol. Struct.
63
, 279
(1980
).11.
M.
Schwartz
, A.
Moradi-Araghi
, and W. H.
Koehler
, J. Mol. Struct.
81
, 245
(1982
).12.
T. W.
Zerda
, M.
Bradley
, and J.
Jonas
, Chem. Phys. Lett.
117
, 566
(1985
).13.
J. E.
Bertie
, S. L.
Zhang
, H. H.
Eysel
, S.
Baluja
, and M. K.
Ahmed
, Appl. Spectrosc.
47
, 1100
(1993
).14.
G. S.
Devendorf
, M. H. A.
Hu
, and D.
Ben-Amotz
, J. Phys. Chem. A
102
, 10614
(1998
).15.
C. J.
Gruenloh
, G. M.
Florio
, J. R.
Carney
, F. C.
Hagemeister
, and T. S.
Zwier
, J. Phys. Chem. A
103
, 496
(1999
).16.
A.
Arencibia
, M.
Taravillo
, F. J.
Perez
, J.
Nunez
, and V. G.
Baonza
, Phys. Rev. Lett.
89
, 195504
(2002
).17.
A.
Arencibia
, M.
Taravillo
, M.
Caceres
, J.
Nunez
, and V. G.
Baonza
, J. Chem. Phys.
123
, 214502
(2005
).18.
J. A.
Morrone
and M. E.
Tuckerman
, J. Chem. Phys.
117
, 4403
(2002
).19.
M.
Pagliai
, G.
Cardini
, R.
Righini
, and V.
Schettino
, J. Chem. Phys.
119
, 6655
(2003
).20.
J. W.
Handgraaf
, T. S.
van Erp
, and E. J.
Meijer
, Chem. Phys. Lett.
367
, 617
(2003
).21.
J. W.
Handgraaf
, E. J.
Meijer
, and M. P.
Gaigeot
, J. Chem. Phys.
121
, 10111
(2004
).22.
H.
Yu
, D. P.
Geerke
, H.
Liu
, and W. F.
van Gunsteren
, J. Comput. Chem.
27
, 1494
(2006
).23.
E.
Tsuchida
, Y.
Kanada
, and M.
Tsukada
, Chem. Phys. Lett.
311
, 236
(1999
).24.
R.
Chelli
, S.
Ciabatti
, G.
Cardini
, R.
Righini
, and P.
Procacci
, J. Chem. Phys.
111
, 4218
(1999
).25.
H.
Torii
, J. Phys. Chem. A
102
, 2843
(1999
).26.
B.
Chen
, J. J.
Potoff
, and J. I.
Siepmann
, J. Phys. Chem. B
105
, 3093
(2001
).27.
J.
Gao
and X.
Xia
, Science
258
, 631
(1992
).28.
J.
Gao
, D.
Habibollazadeh
, and L.
Shao
, J. Phys. Chem.
99
, 16460
(1995
).29.
J. W.
Caldwell
and P. A.
Kallman
, J. Phys. Chem.
99
, 6208
(1995
).30.
G.
Palinkas
, E.
Hawlicka
, and K.
Heinzinger
, J. Phys. Chem.
91
, 4334
(1987
).31.
M.
Matsumoto
and Y.
Kataoka
, J. Chem. Phys.
90
, 2398
(1989
).32.
L. X.
Dang
and T. M.
Chang
, J. Chem. Phys.
119
, 9851
(2003
).33.
S.
Patel
and C. L.
Brooks III
, J. Chem. Phys.
122
, 024508
(2005
).34.
I. F. W.
Kuo
, C. J.
Mundy
, M. J.
McGrath
, and J. I.
Siepmann
, J. Phys. Chem. C
112
, 15412
(2008
).35.
R.
Superfine
, J. Y.
Huang
, and Y. R.
Shen
, Phys. Rev. Lett.
66
, 1066
(1991
).36.
K.
Wolfrum
, H.
Graener
, and A.
Laubereau
, Chem. Phys. Lett.
213
, 41
(1993
).37.
C. D.
Stanners
, Q.
Du
, R. P.
Chin
, P.
Cremer
, G. A.
Somorjai
, and Y. R.
Shen
, Chem. Phys. Lett.
232
, 407
(1995
).38.
G.
Ma
and H. C.
Allen
, J. Phys. Chem. B
107
, 6343
(2003
).39.
H.
Wang
, W.
Gan
, R.
Lu
, Y.
Rao
, and B.
Wu
, Int. Rev. Phys. Chem.
24
, 191
(2005
).40.
K. R.
Wilson
, R. D.
Schaller
, D. T.
Co
, R. J.
Saykally
, B. S.
Rude
, T.
Catalano
, and J. D.
Bozek
, J. Chem. Phys.
117
, 7738
(2002
).41.
G. L.
Richmond
, Chem. Rev.
102
, 2693
(2002
).42.
Y. R.
Shen
and V.
Ostroverkhov
, Chem. Rev.
106
, 1140
(2006
).43.
E. B.
Wilson
, J. C.
Decius
, and P. C.
Cross
, Molecular Vibrations
(Dover
, New York
, 1955
).44.
A.
Morita
and S.
Kato
, J. Am. Chem. Soc.
119
, 4032
(1997
).45.
A.
Morita
and S.
Kato
, J. Chem. Phys.
108
, 6809
(1998
).46.
A.
Morita
and S.
Kato
, J. Phys. Chem. A
106
, 3909
(2002
).47.
T.
Ishida
and A.
Morita
, J. Chem. Phys.
125
, 074112
(2006
).48.
T.
Ishiyama
and A.
Morita
, J. Chem. Phys.
131
, 244714
(2009
).49.
R. M.
Lees
and J. G.
Baker
, J. Chem. Phys.
48
, 5299
(1968
).50.
T.
Ishiyama
and A.
Morita
, J. Phys. Chem. C
111
, 721
(2007
).51.
J. E.
Bertie
and S. L.
Zhang
, J. Mol. Struct.
413
, 333
(1997
).52.
T.
Ishiyama
, V. V.
Sokolov
, and A.
Morita
, J. Chem. Phys.
134
, 024510
(2011
).53.
M. J.
Frisch
, G. W.
Trucks
, H. B.
Schlegel
et al., Gaussian 03 revision D.02 Gaussian, Inc., Wallingford, CT, 2004
.54.
Gamess-uk is a package of ab initio programs written by M. F. Guest, J. H. van Lenthe, J. Kendrick, K. Schoeffel, and P. Sherwood, with contributions from R. D. Amos, R. J. Buenker, M. Dupuis, N. C. Handy, I. H. Hillier, P. J. Knowles, V. Bonacic-Koutecky, W. von Niessen, R. J. Harrison, A. P. Rendell, V. R. Saunders, and A. J. Stone. The package is derived from the original gamess code due to M. Dupuis, D. Spangler, and J. Wendoloski, NRCC Software Catalog, Vol. 1, Program No. QG01 (gamess), 1980.
55.
A.
Morita
and J. T.
Hynes
, J. Phys. Chem. B
106
, 673
(2002
).56.
A.
Morita
, J. Phys. Chem. B
110
, 3158
(2006
).57.
T.
Ishiyama
and A.
Morita
, J. Phys. Chem. C
111
, 738
(2007
).58.
A.
Morita
and T.
Ishiyama
, Phys. Chem. Chem. Phys.
10
, 5801
(2008
).59.
T.
Ishiyama
and A.
Morita
, J. Phys. Chem. C
113
, 16299
(2009
).60.
B. P.
Sahli
, H.
Gager
, and A. J.
Richard
, J. Chem. Thermodyn.
8
, 179
(1976
).61.
A. R.
Leach
, Molecular Modelling: Principles and Applications
, ed. (Prentice-Hall
, Englewood Cliffs, NJ
, 2001
).62.
H. J. C.
Berendsen
, J. P. M.
Postma
, W. F.
van Gunsteren
, A.
DiNola
, and J. R.
Haak
, J. Chem. Phys.
81
, 3684
(1984
).63.
M. P.
Allen
and D. J.
Tildesley
, Computer Simulation of Liquids
(Clarendon
, Oxford
, 1987
).64.
D.
Fincham
, Mol. Simul.
13
, 1
(1994
).65.
M.
Holz
, X.
Mao
, D.
Seiferling
, and A.
Sacco
, J. Chem. Phys.
104
, 669
(1996
).66.
J. P. R. B.
Walton
, D. J.
Tildesley
, J. S.
Rowlinson
, and J. R.
Henderson
, Mol. Phys.
48
, 1357
(1983
).67.
S.
Nose
and M. L.
Klein
, Mol. Phys.
50
, 1055
(1983
).68.
J.
Alejandre
, D. J.
Tildesley
, and G. A.
Chapela
, J. Chem. Phys.
102
, 4574
(1994
).69.
E.
Calvo
, M.
Pintos
, A.
Amigo
, and R.
Bravo
, J. Coll. Interf. Sci.
272
, 438
(2004
).70.
J. C.
Grossman
, E.
Schwegler
, E. W.
Draeger
, F.
Gygi
, and G.
Galli
, J. Chem. Phys.
120
, 300
(2004
).71.
A.
Morita
, Chem. Phys. Lett.
375
, 1
(2003
).72.
A.
McClellan
, Tables of Experimental Dipole Moments
(Rahara Enterprises
, El Cerrito
, 1989
).73.
L. X.
Dang
, J. Chem. Phys.
119
, 6351
(2003
).74.
P. H.
Berens
, S. R.
White
, and K. R.
Wilson
, J. Chem. Phys.
75
, 515
(1981
).75.
J. S.
Bader
and B. J.
Berne
, J. Chem. Phys.
100
, 8359
(1994
).76.
S. A.
Egorov
, K. F.
Everitt
, and J. L.
Skinner
, J. Phys. Chem. A
103
, 9494
(1999
).77.
P. K.
Mankoo
and T.
Keyes
, J. Chem. Phys.
129
, 034504
(2008
).78.
J. E.
Bertie
and S. L.
Zhang
, J. Chem. Phys.
101
, 8364
(1994
).79.
C. J.
Burnham
, D. J.
Anick
, P. K.
Mankoo
, and G. F.
Reiter
, J. Chem. Phys.
128
, 154519
(2008
).80.
F.
Paesani
and G. A.
Voth
, J. Phys. Chem. B
113
, 5702
(2009
).81.
K. N.
Woods
and H.
Wiedemann
, J. Chem. Phys.
123
, 134506
(2005
).82.
J. E.
Bertie
and Z.
Lan
, J. Chem. Phys.
103
, 10152
(1995
).83.
84.
J.
Polak
and G. C.
Benson
, J. Chem. Thermodyn.
3
, 235
(1971
).85.
See supplementary material at http://dx.doi.org/10.1063/1.3514139 for the symmetry-adapted values of
$Q_a^{{\rm eq}}$
, $K_{ab}^{{\rm eq}}$
, $\partial Q_a/ \partial S_t$
, and $\partial K_{ab}/ \partial S_t$
derived from the DFT calculations.© 2011 American Institute of Physics.
2011
American Institute of Physics
You do not currently have access to this content.
