Products of reactions between the book and kite isomers of Al3O3 and three important molecules are studied with electronic structure calculations. Dissociative adsorption of H2O or CH3OH is highly exothermic and proton-transfer barriers between anion-molecule complexes and the products of these reactions are low. For NH3, the reaction energies are less exothermic and the corresponding barriers are higher. Depending on experimental conditions, Al3O3(NH3) coordination complexes or products of dissociative adsorption may be prepared. Vertical electron detachment energies of stable anions are predicted with ab initio electron propagator calculations and are in close agreement with experiments on Al3O3 and its products with H2O and CH3OH. Changes in the localization properties of two Al-centered Dyson orbitals account for the differences between the photoelectron spectra of Al3O3 and those of the product anions.

1.
G. E.
Brown
,
V. E.
Henrich
,
W. H.
Casey
 et al,
Chem. Rev. (Washington, D.C.)
99
,
77
(
1999
).
2.
J. R.
Scott
,
G. S.
Groenewold
,
A. K.
Gianotto
,
M. T.
Benson
, and
J. B.
Wright
,
J. Phys. Chem. A
104
,
7079
(
2000
).
3.
S. B. H.
Bach
and
S. W.
McElvany
,
J. Phys. Chem.
95
,
9091
(
1991
).
4.
S. R.
Desai
,
H.
Wu
, and
L. S.
Wang
,
Int. J. Mass Spectrom. Ion Processes
159
,
75
(
1996
).
5.
S. R.
Desai
,
H.
Wu
,
C. M.
Rohlfing
, and
L. S.
Wang
,
J. Chem. Phys.
106
,
1309
(
1997
).
6.
H.
Wu
,
X.
Li
,
X. B.
Wang
,
C. F.
Ding
, and
L. S.
Wang
,
J. Chem. Phys.
109
,
449
(
1998
).
7.
F. A.
Akin
and
C. C.
Jarrold
,
J. Chem. Phys.
118
,
1773
(
2003
).
8.
F. A.
Akin
and
C. C.
Jarrold
,
J. Chem. Phys.
118
,
5841
(
2003
).
9.
G.
Meloni
,
M. J.
Ferguson
, and
D. M.
Neumark
,
Phys. Chem. Chem. Phys.
5
,
4073
(
2003
).
10.
D.
van Heijnsbergen
,
K.
Demyk
,
M. A.
Duncan
,
G.
Meijer
, and
G.
von Helden
,
Phys. Chem. Chem. Phys.
5
,
2515
(
2003
).
11.
E. F.
Archibong
and
S.
St-Amant
,
J. Phys. Chem. A
103
,
1109
(
1999
).
12.
T. K.
Ghanty
and
E. R.
Davidson
,
J. Phys. Chem. A
103
,
2867
(
1999
).
13.
T. K.
Ghanty
and
E. R.
Davidson
,
J. Phys. Chem. A
103
,
8985
(
1999
).
14.
A.
Martínez
,
F. J.
Tenorio
, and
J. V.
Ortiz
,
J. Phys. Chem. A
105
,
8787
(
2001
).
15.
A.
Martínez
,
F. J.
Tenorio
, and
J. V.
Ortiz
,
J. Phys. Chem. A
105
,
11291
(
2001
).
16.
A.
Martínez
,
L. E.
Sansores
,
R.
Salcedo
,
F. J.
Tenorio
, and
J. V.
Ortiz
,
J. Phys. Chem. A
106
,
10630
(
2002
).
17.
A.
Martínez
,
F. J.
Tenorio
, and
J. V.
Ortiz
,
J. Phys. Chem. A
107
,
2589
(
2003
).
18.
X. Y.
Cui
,
I.
Morrison
, and
J. G.
Han
,
J. Chem. Phys.
117
,
1077
(
2002
).
19.
F. J.
Tenorio
,
I.
Murray
,
A.
Martínez
,
K. J.
Klabunde
, and
J. V.
Ortiz
,
J. Chem. Phys.
120
,
7955
(
2004
).
20.
F. A.
Akin
and
C. C.
Jarrold
,
J. Chem. Phys.
120
,
8698
(
2004
).
21.
M. J.
Frisch
,
G. W.
Trucks
,
H. B.
Schlegel
 et al, GAUSSIAN 03, revision B.05, Gaussian, Inc., Pittsburgh, PA,
2003
.
22.
A. D.
Becke
,
J. Chem. Phys.
98
,
5648
(
1993
);
C.
Lee
,
W.
Yang
, and
R. G.
Parr
,
Phys. Rev. B
37
,
785
(
1988
);
B.
Mielich
,
A.
Savin
,
H.
Stoll
, and
H.
Preuss
,
Chem. Phys. Lett.
157
,
200
(
1989
).
23.
R.
Krishnan
,
J. S.
Binkley
,
R.
Seeger
, and
J. A.
Pople
,
J. Chem. Phys.
72
,
650
(
1980
);
T.
Clark
,
J.
Chandrasekhar
,
G. W.
Spitznagel
, and
P. v. R.
Schleyer
,
J. Comput. Chem.
4
,
294
(
1983
);
M. J.
Frisch
,
J. A.
Pople
, and
J. S.
Binkley
,
J. Chem. Phys.
80
,
3265
(
1984
);
A. D.
McLean
and
G. S.
Chandler
,
J. Chem. Phys.
72
,
5639
(
1980
).
24.
C.
Peng
,
P. Y.
Ayala
,
H. B.
Schlegel
, and
M. J.
Frisch
,
J. Comput. Chem.
16
,
49
(
1995
);
C.
Peng
and
H. B.
Schlegel
,
Isr. J. Chem.
33
,
449
(
1994
).
25.
U.
Das
,
K.
Raghavachari
, and
C. C.
Jarrold
,
J. Chem. Phys.
122
,
014313
(
2005
).
26.
K.
Ragavachari
,
G. W.
Trucks
,
J. A.
Pople
, and
M.
Head-Gordon
,
Chem. Phys. Lett.
157
,
479
(
1989
).
27.
J. V.
Ortiz
,
Adv. Quantum Chem.
35
,
33
(
1999
);
J.
Linderberg
and
Y.
Öhrn
,
Propagators in Quantum Chemistry
, 2nd ed. (
Wiley
, Hoboken, NJ,
2004
).
28.
J. V.
Ortiz
,
J. Chem. Phys.
104
,
7599
(
1996
).
29.
J. V.
Ortiz
,
Int. J. of Quantum Chem.
(in press).
30.
N.
Müller
and
A.
Falk
, BALL & STICK 3.7.6, molecular graphics software for MacOS,
Johannes Kepler University
, Linz, Austria,
2000
.
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