Chemistry Reference
In-Depth Information
TABLE 9.5 (Table V of the Reference)
Relative Energies (in kJ/mol) Corrected for ZPE and BSSE for the
Formation of Benzene from Acetylene on Fe
+
Calculated with
the PP86 Functional
N
s
7
9
11
13
15
Fe
4
(C
2
H
2
)
+
.+.2C
2
H
2
−128.5
−167.4
−191.5
−130.0
Fe
4
(C
2
H
2
)
+
.+.1.C
2
H
2
−340.3
−372.9
−364.1
Fe
4
(
n
-C
4
H
4
)
+
.+.1.C
2
H
2
−365.7
−404.0
−407.2
−360.6
Fe
4
(
c
-C
4
H
4
)
+
.+.1.C
2
H
2
−304.5
−309.4
−336.2
−199.7
Fe
4
(C
2
H
2
)
+
−594.3 −611.7 −599.3 −545.2
Fe
4
(C
2
H
2
)(
n
-C
4
H
4
)
+
−617.0 −592.8 −620.9 −609.4
Fe
4
(C
2
H
2
)(
c
-C
4
H
4
)
+
−520.3 −553.2 −481.9
Fe
4
(
n
-C
6
H
6
)
+
−623.9 −646.6 −598.6
Fe
4
(
c
-C
6
H
6
)
+
−761.9 −788.8 −709.4
Source:
. Reprinted.from.Chretien,.S..et.al.,.
J. Chem. Phys
.,.119(23),.December.5,.2003..
With.permission.
observed.experimentally.by.gas-phase.mass.spectrometry.were.optimized..In.order.
to. ind. the. global. minima. for. these. clusters,. the. coniguration. space. was. sampled.
by. local. optimizations. starting. from. various. initial. geometries. with. different. spin.
multiplicity..All.optimized.minima.as.well.as.transition.states.are.characterized.by.
frequency.analysis.
0.5
2
FeO
+
(
2
O
2
OCFe
+
)
0.0
0.00
4
FeCO
+
0.04
-0.5
-0.31
+
1
CO
-
3
O
2
-1.0
(
2
FeO
2
CO
+
)
-1.5
-1.28
-1.63
2
O
2
OCFe
+
-2.0
-2.33
-2.5
2
OCFeO
+
6
FeO
+
-2.72
-3.0
2
FeO
2
CO
+
-3.08
-
1
CO
2
-3.5
-4.0
-3.98
6
FeO
2
CO
+
-4.5
FIGURE 9.33 (See color insert.)
Reaction.proile.of.the.reaction.between.
FeO
+
.and.CO..
Relative.energies.are.given.with.respect.to.the.reactant.
FeO
+
.in.eV..(Reprinted.from.Reilly,.N..
et.al.,.
J. Phys. Chem. C
,.111(51),.December.1,.19088,.2007..With.permission.)
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