Theoretical determination of the heat of formation of methylene
Abstract
The heat of formation of CH
2
has been calculated using
high accuracy ab initio results for its dissociation
energy. MRCI calculations were carried out with correlation consistent
polarized valence basis sets (cc-p VXZ,
X=2–6). Core-valence correlation energies were computed
using CCSD(T) with correlation consistent polarized core–valence
basis sets (cc-pCVXZ, X=2–5).
For the ground state
CH
2
(![[X with combining tilde]](https://www.rsc.org/images/entities/char_0058_0303.gif)
3
B
1
) our best estimate
of the heat of formation at 0 K is
Δ
f,0
H
E
=388.7±0.6
kJ mol
-1
. This is in agreement with experimental results,
in the range 384.5–395.8 kJ mol
-1
. Our result implies
that for the first excited state
CH
2
(ã
1
A
1
),
Δ
f,0
H
E
=426.4±0.6
kJ mol
-1
.
3
B
1
) our best estimate
of the heat of formation at 0 K is
Δ
f,0
H
E
=388.7±0.6
kJ mol
-1
. This is in agreement with experimental results,
in the range 384.5–395.8 kJ mol
-1
. Our result implies
that for the first excited state
CH
2
(ã
1
A
1
),
Δ
f,0
H
E
=426.4±0.6
kJ mol
-1
.
Please wait while we load your content...
