Benchmark, full-dimensional calculations on the ground and excited vibrational states for the tetra-, and penta-atomic weakly bound He2,3ICl complexes are reported. The representation of the potential energy surfaces includes three-body HeICl potentials parameterized to coupled-cluster singles, doubles, and perturbative triples ab initio data. These terms are important in accurately describing the interactions of such highly floppy systems. The corresponding 6D/9D computations are performed with the multi-configuration time dependent Hartree method, using natural potential fits, and a mode combination scheme to optimize the computational effort in the improved relaxation calculations. For these complexes several low-lying vibrational states are computed, and their binding energies and radial/angular probability density distributions are obtained. We found various isomers which are assigned to different structural models related with combinations of the triatomic isomers, like linear, T-shaped, and antilinear ones. Comparison of these results with recent experimental data is presented, and the quantitative deviations found with respect to the experiment are discussed.
REFERENCES
1.
R. E.
Smalley
, L.
Wharton
, and D. H.
Levy
, J. Chem. Phys.
68
, 671
(1978
).2.
J. A.
Blazy
, B. M.
DeKoven
, T. D.
Russell
, and D. H.
Levy
, J. Chem. Phys.
72
, 2439
(1980
).3.
M.
Gutmann
, D. M.
Willberg
, and A. H.
Zewail
, J. Chem. Phys.
97
, 8048
(1992
).4.
K.
Higgins
, F.-M.
Tao
, and W.
Klemperer
, J. Chem. Phys.
109
, 3048
(1998
).5.
B. A.
Swartz
, D. E.
Brinza
, C. M.
Western
, and K. C.
Janda
, J. Phys. Chem.
88
, 6272
(1984
).6.
J. C.
Drobits
and M. I.
Lester
, J. Chem. Phys.
86
, 1662
(1987
).7.
A.
Rohrbacher
, N.
Halberstadt
, and K. C.
Janda
, Ann. Rev. Phys. Chem.
51
, (2000
).8.
J. M.
Pio
, W. E.
van der Veer
, C. R.
Bieler
, and K. C.
Janda
, J. Chem. Phys.
128
, 134311
(2008
).9.
D. S.
Boucher
and R. A.
Loomis
, Stabilization of Different Conformers of Weakly Bound Complexes to Access Varying Excited-State Intermolecular Dynamics
(Wiley
, New York
, 2008
), pp. 375
–419
.10.
S. M.
Cybulski
and J. S.
Holt
, J. Chem. Phys.
110
, 7745
(1999
).11.
R.
Prosmiti
, P.
Villarreal
, and G.
Delgado-Barrio
, Chem. Phys. Lett.
359
, 473
(2002
).12.
Á.
Valdés
, R.
Prosmiti
, P.
Villarreal
, and G.
Delgado-Barrio
, Chem. Phys. Lett.
375
, 328
(2003
).13.
Á.
Valdés
, R.
Prosmiti
, P.
Villarreal
, G.
Delgado-Barrio
, and H.-J.
Werner
, J. Chem. Phys.
126
, 204301
(2007
).14.
L.
Garcia-Gutierrez
, L.
Delgado-Tellez
, Á.
Valdés
, R.
Prosmiti
, P.
Villarreal
, and G.
Delgado-Barrio
, J. Phys. Chem. A
113
, 5754
(2009
).15.
L.
Delgado-Tellez
, Á.
Valdés
, R.
Prosmiti
, P.
Villarreal
, and G.
Delgado-Barrio
, J. Chem. Phys.
134
, 214304
(2011
).16.
P.
Villarreal
, O.
Roncero
, and G.
Delgado-Barrio
, J. Chem. Phys.
101
, 2217
(1994
).17.
C.
Meier
and U.
Manthe
, J. Chem. Phys.
115
, 5477
(2001
).18.
A. A.
Buchachenko
, R.
Prosmiti
, C.
Cunha
, G.
Delgado-Barrio
, and P.
Villarreal
, J. Chem. Phys.
117
, 6117
(2002
).19.
R.
Prosmiti
, C.
Cunha
, A. A.
Buchachenko
, G.
Delgado-Barrio
, and P.
Villarreal
, J. Chem. Phys.
117
, 10019
(2002
).20.
Á.
Valdés
, R.
Prosmiti
, P.
Villarreal
, G.
Delgado-Barrio
, D.
Lemoine
, and B.
Lepetit
, J. Chem. Phys.
126
, 244314
(2007
).21.
Á.
Valdés
, R.
Prosmiti
, P.
Villarreal
, and G.
Delgado-Barrio
, J. Chem. Phys.
122
, 044305
(2005
).22.
D. S.
Boucher
, J. P.
Darr
, D. B.
Strasfeld
, and R. A.
Loomis
, J. Phys. Chem. A
112
, 13393
(2008
).23.
A.
Jäckle
and H.-D.
Meyer
, J. Chem. Phys.
109
, 3772
(1998
).24.
J. P.
Darr
and R. A.
Loomis
, J. Chem. Phys.
129
, 144306
(2008
).25.
Á.
Valdés
, R.
Prosmiti
, P.
Villarreal
, and G.
Delgado-Barrio
, J. Chem. Phys.
, 125
, 014313
(2006
).26.
C.
Diez-Pardos
, Á.
Valdés
, R.
Prosmiti
, P.
Villarreal
, and G.
Delgado-Barrio
, Theor. Chem. Acc.
118
, 511
(2007
).27.
Á.
Valdés
, P.
Barragán
, R.
Pérez de Tudela
, L.
Delgado-Tellez
, J. S.
Medina
, and R.
Prosmiti
, “A theoretical characterization of multiple isomers of the He2I2 complex
,” Chem. Phys.
(submitted).28.
D.
López-Durán
, M. P.
de Lara-Castells
, G.
Delgado-Barrio
, P.
Villarreal
, C. Di.
Paola
, F. A.
Gianturco
, and J.
Jellinek
, J. Chem. Phys.
121
, 2975
(2004
).29.
M. P.
de Lara-Castells
, D.
López-Durán
, G.
Delgado-Barrio
, P.
Villarreal
, C.
Di Paola
, F. A.
Gianturco
, and J.
Jellinek
, Phys. Rev. A
71
, 033203
(2005
).30.
P. M.
Felker
, J. Chem. Phys.
125
, 184313
(2006
).31.
M. P.
de Lara-Castells
, R.
Prosmiti
, G.
Delgado-Barrio
, D.
López-Durán
, P.
Villarreal
, F. A.
Gianturco
, and J.
Jellinek
, Phys. Rev. A
74
, 053201
(2006
).32.
H.-D.
Meyer
, U.
Manthe
, and L. S.
Cederbaum
, Chem. Phys. Lett.
165
, 73
(1990
).33.
M. H.
Beck
, A.
Jäckle
, G. A.
Worth
, and H.-D.
Meyer
, Phys. Rep.
324
, 1
(2000
).34.
Á.
Valdés
, R.
Prosmiti
, P.
Villarreal
, and G.
Delgado-Barrio
, J. Chem. Phys.
135
, 054303
(2011
).35.
R. A.
Aziz
and M. J.
Slaman
, J. Chem. Phys.
94
, 8047
(1991
).36.
See supplementary material at http://dx.doi.org/10.1063/1.3671611 for the computed CCSD(T) interaction energies for ICl and fitting coefficients of HeICl.
37.
R.
Prosmiti
, C.
Cunha
, P.
Villarreal
, and G.
Delgado-Barrio
, J. Chem. Phys.
117
, 7017
(2002
).38.
M. J.
Frisch
, G. W.
Trucks
, and H. B.
Schlegel
et al, GAUSSIAN 09
Revision A.1, Gaussian, Inc.
, Wallingford, CT
, 2009
.39.
H.-J.
Werner
, P. J.
Knowles
, R.
Lindh
, F. R.
Manby
, M.
Schütz
et al, MOLPRO, version 2009.1, a package of ab initio programs, 2009
.40.
41.
J. M. L.
Martin
and A.
Sundermann
, J. Chem. Phys.
114
, 3408
(2001
).42.
K. A.
Peterson
, D.
Figgen
, E.
Goll
, H.
Stoll
, and M.
Dolg
, J. Chem. Phys.
119
, 11113
(2003
).43.
R. A.
Kendall
, T. H.
Dunning
, and R. J.
Harrison
, J. Chem. Phys.
96
, 6796
(1992
).44.
K. A.
Peterson
, D. E.
Woon
, and T. H.
Dunning
, J. Chem. Phys.
100
, 7410
(1994
).45.
G. A.
Worth
, M. H.
Beck
, A.
Jäckle
, and H.-D.
Meyer
, The MCTDH package, Version 8.2 (2000
);46.
A.
Jäckle
and H.-D.
Meyer
, J. Chem. Phys.
104
, 7974
(1996
).47.
D. S.
Boucher
, J. P.
Darr
, M. D.
Bradke
, R. A.
Loomis
, and A. B.
McCoy
, Phys. Chem. Chem. Phys.
6
, 5275
(2004
).48.
J. P.
Darr
, R. A.
Loomis
, and A. B.
McCoy
, J. Chem. Phys.
122
, 044318
(2005
).© 2011 American Institute of Physics.
2011
American Institute of Physics
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