The role of many-body (MB) dispersion forces have been analyzed for strands, films, and cubic lattices in the framework of a model Hamiltonian that allows exact solution of the multiparticle Shrödinger equation. For the systems investigated the MB contribution may be as large as 7% of specific dispersion energy and 11% of solvation energy. Nonadditivity becomes particularly important for aggregation in solution, where its effect may be several times larger than the pairwise contribution. For all systems considered, the three-body Axilrod-Teller approximation was insufficient to predict the magnitude and in some cases even the sign of the full MB effect.
REFERENCES
1.
T. A.
Halgren
, J. Comput. Chem.
17
, 490
(1996
).2.
A. G.
Donchev
, V. D.
Ozrin
, M. V.
Subbotin
, O. V.
Tarasov
, and V. I.
Tarasov
, Proc. Natl. Acad. Sci. U.S.A.
102
, 7829
(2005
).3.
A. D.
MacKerell
, Jr., J.
Wiorkiewicz-Kuczera
, and M.
Karplus
, J. Am. Chem. Soc.
117
, 11946
(1995
).4.
W. L.
Jorgensen
, D. S.
Maxwell
, and J.
Tirado-Rives
, J. Am. Chem. Soc.
118
, 11225
(1996
).5.
J.
Wang
, P.
Cieplack
, and P.
Kollman
, J. Comput. Chem.
21
, 1049
(2000
).6.
L. X.
Dang
and T.-M.
Chang
, J. Chem. Phys.
106
, 8149
(1997
).7.
I. E.
Dzyaloshinskii
, E. M.
Lifshitz
, and L. P.
Pitaevskii
, Adv. Phys.
10
, 165
(1961
).8.
F.
London
, Z. Phys.
63
, 245
(1930
).9.
B. M.
Axilrod
and E.
Teller
, J. Chem. Phys.
11
, 299
(1943
).10.
S. M.
Gatica
, M. M.
Calbi
, M. W.
Cole
, and D.
Velegol
, Phys. Rev. B
68
, 205409
(2003
).11.
N.
Jakse
, J. M.
Bomont
, and J. L.
Bretonnet
, J. Chem. Phys.
116
, 8504
(2002
).12.
J. C.
Slater
and J. C.
Kirkwood
, Phys. Rev.
37
, 682
(1931
).13.
A.
Lucas
, Physica (Amsterdam)
35
, 353
(1967
).14.
M. J.
Renne
and B. R. A.
Nijboer
, Chem. Phys. Lett.
1
, 317
(1967
).15.
H.-Y.
Kim
, J. O.
Sofo
, D.
Velegol
, M. W.
Cole
, and A. A.
Lucas
, J. Chem. Phys.
124
, 074504
(2006
).16.
A. V.
Finkelstein
(unpublished).17.
A.
Toukmaji
, C.
Sagui
, J.
Board
, and T.
Darden
, J. Chem. Phys.
113
, 10913
(2000
).18.
U.
Essmann
, L.
Perera
, M. L.
Berkowitz
, T.
Darden
, H.
Lee
, and L. G.
Pedersen
, J. Chem. Phys.
103
, 8577
(1995
).19.
P. T.
van Duijnen
and M.
Swart
, J. Phys. Chem. A
102
, 2399
(1998
).20.
U.
Kleinekathöfer
, K. T.
Tang
, J. P.
Toennies
, and C. L.
Yiu
, J. Chem. Phys.
107
, 9502
(1997
).© 2006 American Institute of Physics.
2006
American Institute of Physics
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