High level ab initio electronic structure theory has been used to calculate the heats of formation of CCl and CCl2. The calculations were done at the CCSD(T) level with new correlation-consistent basis sets up through augmented hextuple-ζ including tight d functions on the Cl and then extrapolated to the complete basis set limit. Additional corrections for core/valence correlation, relativistic effects both scalar and atomic spin–orbit, and zero-point energies have been included. The heat of formation at 0 K of CCl is 103.1±0.4 kcal/mol and that of CCl2 is 55.1±0.4 kcal/mol.

1.
D.
Feller
,
J. Comput. Chem.
17
,
1571
(
1996
). The database is available at http://www.emsl.pnl.gov:2080/proj/crdb/
2.
D. A.
Dixon
,
D.
Feller
, and
K. A.
Peterson
,
J. Phys. Chem. A
101
,
9405
(
1997
).
3.
D.
Feller
,
D. A.
Dixon
, and
K. A.
Peterson
,
J. Phys. Chem. A
102
,
7053
(
1998
).
4.
D.
Feller
and
K. A.
Peterson
,
J. Chem. Phys.
108
,
154
(
1998
).
5.
D. A.
Dixon
and
D.
Feller
,
J. Phys. Chem. A
102
,
8209
(
1998
).
6.
D.
Feller
and
K. A.
Peterson
,
J. Chem. Phys.
110
,
8384
(
1999
).
7.
D. A.
Dixon
,
D.
Feller
, and
G.
Sandrone
,
J. Phys. Chem. A
103
,
4744
(
1999
).
8.
D.
Feller
and
D. A.
Dixon
,
J. Phys. Chem. A
103
,
6413
(
1999
).
9.
D.
Feller
and
D. A.
Dixon
,
J. Phys. Chem. A
104
,
3048
(
2000
).
10.
G. D.
Purvis
and
R. J.
Bartlett
,
J. Chem. Phys.
76
,
1910
(
1982
).
11.
K.
Raghavachari
,
G. W.
Trucks
,
J. A.
Pople
, and
M.
Head-Gordon
,
Chem. Phys. Lett.
157
,
479
(
1989
).
12.
J. D.
Watts
,
J.
Gauss
, and
R. J.
Bartlett
,
J. Chem. Phys.
98
,
8718
(
1993
).
13.
T. H.
Dunning
, Jr.
,
J. Chem. Phys.
90
,
1007
(
1989
).
14.
R. A.
Kendall
,
T. H.
Dunning
, Jr.
, and
R. J.
Harrison
,
J. Chem. Phys.
96
,
6796
(
1992
).
15.
D. E.
Woon
and
T. H.
Dunning
, Jr.
,
J. Chem. Phys.
98
,
1358
(
1993
).
16.
S. S.
Kumaran
,
M.-C.
Su
,
K. P.
Lim
,
J. V.
Michael
,
S. J.
Klippenstein
,
J.
DiFelice
,
P. S.
Mudipalli
,
J. H.
Kiefer
,
D. A.
Dixon
, and
K. A.
Peterson
,
J. Phys. Chem. A
101
,
8653
(
1997
).
17.
K.
Sendt
and
G. B.
Bacskay
,
J. Chem. Phys.
112
,
2227
(
2000
).
18.
T. H.
Dunning
, Jr.
,
K. A.
Peterson
, and
A. K.
Wilson
,
J. Chem. Phys.
114
,
9244
(
2001
).
19.
MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles with contributions from J. Almlöf, R. D. Amos, A. Bernhardsson et al..
20.
M.
Rittby
and
R. J.
Bartlett
,
J. Phys. Chem.
92
,
3033
(
1988
).
21.
P. J.
Knowles
,
C.
Hampel
, and
H.-J.
Werner
,
J. Chem. Phys.
99
,
5219
(
1994
).
22.
M. J. O.
Deegan
and
P. J.
Knowles
,
Chem. Phys. Lett.
227
,
321
(
1994
).
23.
K. A.
Peterson
,
D. E.
Woon
, and
T. H.
Dunning
, Jr.
,
J. Chem. Phys.
100
,
7410
(
1994
).
24.
T.
Helgaker
,
W.
Klopper
,
H.
Koch
, and
J.
Noga
,
J. Chem. Phys.
106
,
9639
(
1997
).
25.
A.
Halkier
,
T.
Helgaker
,
P.
Jørgensen
,
W.
Klopper
,
H.
Koch
,
J.
Olsen
, and
A. K.
Wilson
,
Chem. Phys. Lett.
286
,
243
(
1998
).
26.
Y.
Endo
,
S.
Saito
, and
E.
Hirota
,
J. Mol. Spectrosc.
94
,
199
(
1982
).
27.
M.
Fujitake
and
E.
Hirota
,
J. Chem. Phys.
91
,
3426
(
1989
).
28.
P.
Jin
,
B.-C.
Chang
,
R.
Fei
, and
T. J.
Sears
,
J. Mol. Spectrosc.
182
,
189
(
1997
).
29.
M. E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules [J. Phys. Chem. Ref. Data, Monograph 3 (1994)].
30.
C. E. Moore, Atomic Energy Levels (NSRDS-NBS 35, Office of Standard Reference Data, National Bureau of Standards, Washington, DC, 1971).
31.
E. R.
Davidson
,
Y.
Ishikawa
, and
G. L.
Malli
,
Chem. Phys. Lett.
84
,
226
(
1981
).
32.
M. W. Chase, Jr., NIST-JANAF Thermochemical Tables, 4th ed. [J. Phys. Chem. Ref. Data, Monograph 9 (1998)].
33.
R. A.
Jesinger
and
R. R.
Squires
,
Int. J. Mass. Spectrom.
185
,
745
(
1999
).
34.
J. A.
Paulino
and
R. R.
Squires
,
J. Am. Chem. Soc.
113
,
5573
(
1991
).
35.
J. C.
Poutsma
,
J. A.
Paulino
, and
R. R.
Squires
,
J. Phys. Chem. A
101
,
5327
(
1997
).
This content is only available via PDF.
You do not currently have access to this content.