We report calculations of the electronic ground state potential energy surface (PES) of hydrogen peroxide covering, in an almost global fashion, all six internal degrees of freedom by two different ab initio techniques. Density functional theory (DFT) calculations using the Becke 3 parameter Lee–Yang–Parr (B3LYP) hybrid functional and multiconfigurational second order perturbation theory (CASPT2) calculations, both using large basis sets, are performed for a wide range of geometries (8145 DFT and 5310 CASPT2 single-point energies). We use a combined data set of mostly DFT with additional CASPT2 ab initio points and the complete CASPT2 surface to fit a total of four different 6D analytical representations. The resulting potentials contain 70–76 freely adjusted parameters and represent the ground state PES up to 40000 cm−1 above the equilibrium energy with a standard deviation of 100–107 cm−1 without any important artifacts. One of the model surfaces is further empirically refined to match the bond dissociation energy D0 for HOOH→2OH. The potentials are designed for energy regions accessible by vibrational fundamental and overtone spectroscopy including the dissociation channel into hydroxyl radicals. Characteristic properties of the model surfaces are investigated by means of stationary point analyses, torsional barrier heights, harmonic frequencies, low-dimensional cuts and minimum energy paths for dissociation. Overall good agreement with high-level ab initio calculations, especially for the CASPT2 based potentials, is achieved. The drastic change in geometry at intermediate O–O distances, which reflects the transition from covalent to hydrogen bonding, is reproduced quantitatively. We calculate fully 6D anharmonic zero point energies and ground state torsional splittings with the diffusion quantum Monte Carlo method in perfect agreement, within statistical error bars, with experiment for the CASPT2 based potentials. Variational vibrational calculations in the (4+2)D adiabatic approximation yield energy levels and torsional splittings from the ground state up to predissociative states, satisfactorily reproducing the experimental transition wavenumbers.

1.
C. S.
Parmenter
,
Faraday Discuss. Chem. Soc.
75
,
7
(
1983
), and whole Discussion volume “Intramolecular Kinetics.”
2.
M.
Quack
and
W.
Kutzelnigg
,
Ber. Bunsenges. Phys. Chem.
99
,
231
(
1995
), and whole issue of this Bunsen Discussion.
3.
M. Quack, in Femtosecond Chemistry, Proceedings of the Berlin Conference on Femtosecond Chemistry, Berlin (March 1993), edited by J. Manz and L. Woeste (Verlag Chemie, Weinheim, 1994), Chap. 27, pp. 781–818.
4.
G. Amat, H. H. Nielsen, and C. Tarrago, Rotation and Vibration of Polyatomic Molecules (Marcel Dekker, New York, 1982).
5.
Z.
Bačić
and
J. C.
Light
,
Annu. Rev. Phys. Chem.
40
,
469
(
1989
).
6.
M. Quack and M. A. Suhm, in Conceptual Perspectives in Quantum Chemistry, edited by E. S. Kryachko and J. L. Calais (Kluwer, Dordrecht, 1997), pp. 415–463.
7.
T. R.
Rizzo
,
C. C.
Hayden
, and
F. F.
Crim
,
Faraday Discuss. Chem. Soc.
75
,
223
(
1983
).
8.
H.-R.
Dübal
,
H.
Hollenstein
, and
M.
Quack
,
Faraday Discuss. Chem. Soc.
75
,
272
(
1983
).
9.
H.-R.
Dübal
and
F. F.
Crim
,
J. Chem. Phys.
83
,
3863
(
1985
).
10.
T. M.
Ticich
,
T. R.
Rizzo
,
H.-R.
Dübal
, and
F. F.
Crim
,
J. Chem. Phys.
84
,
1508
(
1986
).
11.
N. F.
Scherer
and
A. H.
Zewail
,
J. Chem. Phys.
87
,
97
(
1987
).
12.
T. M.
Ticich
,
M. D.
Likar
,
H.-R.
Dübal
,
L. J.
Butler
, and
F. F.
Crim
,
J. Chem. Phys.
87
,
5820
(
1987
).
13.
X.
Luo
and
T. R.
Rizzo
,
J. Chem. Phys.
93
,
8620
(
1990
).
14.
X.
Luo
and
T. R.
Rizzo
,
J. Chem. Phys.
94
,
889
(
1991
).
15.
X.
Luo
,
P.
Fleming
, and
T. R.
Rizzo
,
J. Chem. Phys.
96
,
5659
(
1992
).
16.
M.
Brouard
and
R.
Mabbs
,
Chem. Phys. Lett.
204
,
543
(
1993
).
17.
M.
Quack
,
Angew. Chem. Int. Ed. Engl.
28
,
571
(
1989
).
18.
I. N.
Przhevalskii
and
G. A.
Khachkuruzov
,
Opt. Spectrosc.
36
,
175
(
1974
).
19.
G. A.
Khachkuruzov
and
I. N.
Przhevalskii
,
Opt. Spectrosc.
41
,
323
(
1976
).
20.
P.
Botschwina
,
W.
Meyer
, and
A. M.
Semkow
,
Chem. Phys.
15
,
25
(
1976
).
21.
T.
Uzer
,
J. T.
Hynes
, and
W. P.
Reinhardt
,
Chem. Phys. Lett.
117
,
600
(
1985
).
22.
T.
Uzer
,
J. T.
Hynes
, and
W. P.
Reinhardt
,
J. Chem. Phys.
85
,
5791
(
1986
).
23.
T.
Uzer
,
B. D.
MacDonald
,
Y.
Guan
, and
D. L.
Thompson
,
Chem. Phys. Lett.
152
,
405
(
1988
).
24.
B. G.
Sumpter
and
D. L.
Thompson
,
J. Chem. Phys.
82
,
4557
(
1985
).
25.
B. G.
Sumpter
and
D. L.
Thompson
,
J. Chem. Phys.
86
,
2805
(
1987
).
26.
C.
Getino
,
B. G.
Sumpter
,
J.
Santamaria
, and
G. S.
Ezra
,
J. Phys. Chem.
93
,
3877
(
1989
).
27.
C.
Getino
,
B. G.
Sumpter
, and
J.
Santamaria
,
Chem. Phys.
145
,
1
(
1990
).
28.
K.
Nishikawa
and
S. H.
Lin
,
Chem. Phys. Lett.
149
,
243
(
1988
).
29.
L.
Brouwer
,
C. J.
Cobos
,
J.
Troe
,
H.-R.
Dübal
, and
F. F.
Crim
,
J. Chem. Phys.
86
,
6171
(
1987
).
30.
R.
Bersohn
and
M.
Shapiro
,
J. Chem. Phys.
85
,
1396
(
1986
).
31.
H. W.
Schranz
and
M. A.
Collins
,
J. Chem. Phys.
98
,
1132
(
1993
).
32.
M. A.
Collins
and
H. W.
Schranz
,
J. Chem. Phys.
100
,
2089
(
1994
).
33.
C.
Getino
,
B. G.
Sumpter
,
J.
Santamaria
, and
G. S.
Ezra
,
J. Phys. Chem.
94
,
3995
(
1990
).
34.
A.
Willetts
,
J. F.
Gaw
,
N. C.
Handy
, and
S.
Carter
,
J. Mol. Spectrosc.
135
,
370
(
1989
).
35.
L. B.
Harding
,
J. Phys. Chem.
93
,
8004
(
1989
).
36.
L. B.
Harding
,
J. Phys. Chem.
95
,
8653
(
1991
).
37.
M. J.
Bramley
and
N. C.
Handy
,
J. Chem. Phys.
98
,
1378
(
1993
).
38.
M. J.
Bramley
and
T.
Carrington
,
J. Chem. Phys.
99
,
8519
(
1993
).
39.
J.
Antikainen
,
R.
Friesner
, and
C.
Leforestier
,
J. Chem. Phys.
102
,
1270
(
1995
).
40.
D. T.
Colbert
and
E. L.
Sibert
III
,
J. Chem. Phys.
94
,
6519
(
1991
).
41.
D. H.
Zhang
and
J. Z. H.
Zhang
,
J. Chem. Phys.
98
,
6276
(
1993
).
42.
Z. T.
Cai
,
D. H.
Zhang
, and
J. Z. H.
Zhang
,
J. Chem. Phys.
100
,
5631
(
1994
).
43.
A. I.
Maergoiz
,
E. E.
Nikitin
, and
J.
Troe
,
J. Chem. Phys.
103
,
2083
(
1995
).
44.
M.
Quack
and
J.
Troe
,
Ber. Bunsenges. Phys. Chem.
78
,
240
(
1974
).
45.
M. Quack and J. Troe, in Encyclopedia of Computational Chemistry, edited by P. von Ragué Schleyer, N. Allinger, T. Clark, P. A. Kollman, and H. F. Schaefer III (Wiley, New York, 1998), Vol. 4, p. 2708.
46.
A.
Chung-Philips
and
K. A.
Jebber
,
J. Chem. Phys.
102
,
7080
(
1995
).
47.
S.
Samdal
,
V. S.
Mastryukov
, and
J. E.
Boggs
,
J. Mol. Struct.
346
,
35
(
1995
).
48.
W. A.
Sokalski
,
J.
Lai
,
N.
Luo
,
S.
Sun
,
M.
Shibata
,
R.
Ornstein
, and
R.
Rein
,
Int. J. Quantum Chem.: Quantum Biology Symposium
18
,
61
(
1991
).
49.
J. E.
Carpenter
and
F.
Weinhold
,
J. Phys. Chem.
92
,
4295
(
1988
).
50.
A. P.
Rendell
and
T. J.
Lee
,
J. Chem. Phys.
101
,
400
(
1994
).
51.
J.
Koput
,
Chem. Phys. Lett.
236
,
516
(
1995
).
52.
J. E.
Carpenter
and
F.
Weinhold
,
J. Phys. Chem.
92
,
4306
(
1988
).
53.
H. G.
Kjaergaard
,
J. D.
Goddard
, and
B. R.
Henry
,
J. Chem. Phys.
95
,
5556
(
1991
).
54.
G.
Maroulis
,
J. Chem. Phys.
96
,
6048
(
1992
).
55.
J.
Koput
,
Chem. Phys. Lett.
257
,
36
(
1996
).
56.
R.
Benassi
and
F.
Taddei
,
Chem. Phys. Lett.
204
,
595
(
1993
).
57.
R.
Benassi
and
F.
Taddei
,
Tetrahedron
50
,
4795
(
1994
).
58.
J.
Hutter
,
H. P.
Lüthi
, and
T.-K.
Ha
,
J. Mol. Struct.: THEOCHEM
234
,
515
(
1991
).
59.
A.
Morita
and
S.
Kato
,
J. Phys. Chem.
96
,
1067
(
1992
).
60.
K.
Takeshita
and
P. K.
Mukherjee
,
Chem. Phys.
182
,
195
(
1994
).
61.
S. F.
Mason
and
G. E.
Tranter
,
Mol. Phys.
53
,
1091
(
1984
).
62.
A. A. Bakasov, T.-K. Ha, and M. Quack, in Physics of the Origin and Evolution of Life, edited by J. Chela-Flores and F. Raulin (Kluwer, Dordrecht, 1996), p. 287;
J. Chem. Phys.
109
,
7263
(
1998
);
J. Chem. Phys.
110
,
6081
(
1999
).
63.
L. R.
Zumwalt
and
P. A.
Giguère
,
J. Chem. Phys.
9
,
458
(
1941
).
64.
D. T.
Petkie
,
T. M.
Goyette
,
J. J.
Holton
,
F. C. D.
Lucia
, and
P.
Helminger
,
J. Mol. Spectrosc.
171
,
145
(
1995
).
65.
F.
Masset
,
L.
Lechuga-Fossat
,
J.-M.
Flaud
,
C.
Camy-Peyret
,
J. W. C.
Johns
,
B.
Carli
,
M.
Carlotti
,
L.
Fusina
, and
A.
Trombetti
,
J. Phys. (France)
49
,
1901
(
1988
).
66.
P.
Helminger
,
W. C.
Bowman
, and
F. C. D.
Lucia
,
J. Mol. Spectrosc.
85
,
120
(
1981
).
67.
W. B.
Cook
,
R. H.
Hunt
,
W. N.
Shelton
, and
F. A.
Flaherty
,
J. Mol. Spectrosc.
171
,
91
(
1995
).
68.
A.
Perrin
,
A.
Valentin
,
J.-M.
Flaud
,
C.
Camy-Peyret
,
L.
Schriver
,
A.
Schriver
, and
P.
Arcas
,
J. Mol. Spectrosc.
171
,
358
(
1995
).
69.
C.
Camy-Peyret
,
J.-M.
Flaud
,
J. W. C.
Johns
, and
M.
Noel
,
J. Mol. Spectrosc.
155
,
84
(
1992
).
70.
W. B.
Olson
,
R. H.
Hunt
,
B. W.
Young
,
A. G.
Maki
, and
J. W.
Brault
,
J. Mol. Spectrosc.
127
,
12
(
1988
).
71.
J. J.
Hillman
,
D. E.
Jennings
,
W. B.
Olson
, and
A.
Goldman
,
J. Mol. Spectrosc.
117
,
46
(
1986
).
72.
J.-M.
Flaud
,
C.
Camy-Peyret
,
J. W. C.
Johns
, and
B.
Carli
,
J. Chem. Phys.
91
,
1504
(
1989
).
73.
R. H.
Hunt
,
R. A.
Leacock
,
C. W.
Peters
, and
K. T.
Hecht
,
J. Chem. Phys.
42
,
1931
(
1965
).
74.
R. L.
Redington
,
W. B.
Olson
, and
P. C.
Cross
,
J. Chem. Phys.
36
,
1311
(
1962
).
75.
P. A.
Giguère
and
T. K. K.
Srinivasan
,
J. Raman Spectrosc.
2
,
125
(
1974
).
76.
M.
Bellini
,
E.
Catacchini
,
P. D.
Natale
,
G. Di
Lonardo
,
L.
Fusina
,
M.
Inguscio
, and
E.
Venuti
,
J. Mol. Spectrosc.
177
,
115
(
1996
).
77.
P. A.
Giguère
,
J. Chem. Phys.
18
,
88
(
1950
).
78.
O.
Bain
and
P. A.
Giguère
,
Can. J. Chem.
33
,
527
(
1955
).
79.
A. F.
Krupnov
,
S. P.
Belov
,
G.
Winnewisser
,
J.
Behrend
,
M.
Liedtke
,
R.
Schieder
,
K. M. T.
Yamada
, and
E.
Herbst
,
Z. Naturforsch., A: Phys. Sci.
49
,
525
(
1994
).
80.
A. D.
Becke
,
J. Chem. Phys.
98
,
5648
(
1993
).
81.
C.
Lee
,
W.
Yang
, and
R. G.
Parr
,
Phys. Rev. B
37
,
785
(
1988
).
82.
T. H.
Dunning
, Jr.
,
J. Chem. Phys.
90
,
1007
(
1989
).
83.
J. M.
Wittbrodt
and
H. B.
Schlegel
,
J. Chem. Phys.
105
,
6574
(
1996
).
84.
K.
Andersson
,
P.-Å.
Malmqvist
,
B. O.
Roos
,
A. J.
Sadlej
, and
K.
Wolinski
,
J. Phys. Chem.
94
,
5483
(
1990
).
85.
K.
Andersson
,
P.-Å.
Malmqvist
, and
B. O.
Roos
,
J. Chem. Phys.
96
,
1218
(
1992
).
86.
K.
Andersson
and
B. O.
Roos
,
Int. J. Quantum Chem.
45
,
591
(
1993
).
87.
P.-O.
Widmark
,
P.-Å.
Malmqvist
, and
B. O.
Roos
,
Theor. Chim. Acta
77
,
291
(
1990
).
88.
H.-J.
Werner
and
P. J.
Knowles
,
J. Chem. Phys.
89
,
5803
(
1988
).
89.
P. J.
Knowles
and
H.-J.
Werner
,
Chem. Phys. Lett.
145
,
514
(
1988
).
90.
H.-J.
Werner
and
P. J.
Knowles
,
J. Chem. Phys.
82
,
5053
(
1985
).
91.
P. J.
Knowles
and
H.-J.
Werner
,
Chem. Phys. Lett.
115
,
259
(
1985
).
92.
S. R.
Langhoff
and
E. R.
Davidson
,
Int. J. Quantum Chem.
8
,
61
(
1974
).
93.
P. R.
Bunker
,
I. P.
Hamilton
, and
P.
Jensen
,
J. Mol. Spectrosc.
155
,
44
(
1992
).
94.
L. G. S.
Shum
and
S. W.
Benson
,
J. Phys. Chem.
87
,
3479
(
1983
).
95.
D. T.
Sawyer
,
J. Phys. Chem.
93
,
7977
(
1989
).
96.
See AIP Document No. PAPS JCPSA6-111-302905 for 135 pages including 3 tables (3 pages) with optimized potential parameters, a table (33 pages) of all 2639 ab initio points (geometry, pair interaction energy, weighting factor, deviation from analytical fit) that were included in the fit, a table (73 pages) of the 5939 ab initio points (geometry, pair interaction energy) not included in the fit, and a hardcopy of the FORTRAN source code (25 pages) of the analytical representations.
Order by PAPS number in the journal reference from American Institute of Physics, Physics Auxiliary Publication Service, Suite 1NO1, 2 Huntington Quadrangle, Melville, NY 11747-4502. Fax: 516-576-2223, e-mail: paps@aip.org. The price is $1.50 for each microfiche (98 pages) or $5.00 for photocopies of up to 30 pages, and $0.15 for each additional page over 30 pages. Airmail additional. Make checks payable to the American Institute of Physics.
97.
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN 94 (Revision C.3), Gaussian Inc., 1995.
98.
K. Andersson, M. P. Fülscher, G. Karlström, R. Lindh, P.-Å. Malmqvist, J. Olsen, B. O. Roos, A. J. Sadlej, M. R. A. Blomberg, P. E. M. Siegbahn, V. Kellö, J. Noga, M. Urban, and P.-O. Widmark, MOLCAS Version 3, Dept. of Theor. Chem., Chem. Center, Univ. of Lund, 1994.
99.
H.-J. Werner, P. J. Knowles, J. Almlöf, R. D. Amos, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schütz, H. Stoll, and T. Thorsteinsson, MOLPRO Version 96.4, Institut für Theoretische Chemie, Univ. Stuttgart and School of Chemistry, Univ. of Birmingham, 1996.
100.
M.
Quack
and
M. A.
Suhm
,
Mol. Phys.
69
,
791
(
1990
).
101.
M.
Quack
and
M. A.
Suhm
,
J. Chem. Phys.
95
,
28
(
1991
).
102.
W.
Klopper
,
M.
Quack
, and
M. A.
Suhm
,
Chem. Phys. Lett.
261
,
35
(
1996
).
103.
W.
Klopper
,
M.
Quack
, and
M. A.
Suhm
,
J. Chem. Phys.
108
,
10096
(
1998
).
104.
M.
Quack
and
M. A.
Suhm
,
Chem. Phys. Lett.
234
,
71
(
1995
).
105.
J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, and A. J. C. Varandas, Molecular Potential Energy Functions (Wiley, New York, 1984).
106.
P. R.
Fleming
,
M.
Li
, and
T. R.
Rizzo
,
J. Chem. Phys.
95
,
865
(
1991
).
107.
W. L.
Meerts
and
A.
Dymanus
,
Chem. Phys. Lett.
23
,
45
(
1973
).
108.
K. I.
Peterson
,
G. T.
Fraser
, and
W.
Klemperer
,
Can. J. Phys.
62
,
1502
(
1984
).
109.
S.
Chu
,
M.
Yoshimine
, and
B.
Liu
,
J. Chem. Phys.
61
,
5389
(
1974
).
110.
K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold Company, New York, 1979).
111.
J. P.
Maillard
and
J.
Chauville
,
J. Mol. Spectrosc.
63
,
120
(
1976
).
112.
J. D. D.
Nelson
,
A.
Schiffman
, and
D. J.
Nesbitt
,
J. Chem. Phys.
90
,
5443
(
1989
).
113.
W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes-The Art of Scientific Computing (Cambridge University Press, Cambridge, 1986).
114.
J. M. L.
Martin
,
J.
El-Yazal
, and
J.-P.
Francois
,
Mol. Phys.
86
,
1437
(
1995
).
115.
L. T.
Molina
,
S. D.
Schinke
, and
M. J.
Molina
,
Geophys. Res. Lett.
4
,
580
(
1977
).
116.
C.
Meredith
,
T. P.
Hamilton
, and
H. F.
Schaefer
III
,
J. Phys. Chem.
96
,
9250
(
1992
).
117.
H. H.
Huang
,
Y.
Xie
, and
H. F.
Schaefer
III
,
J. Phys. Chem.
100
,
6076
(
1996
).
118.
J. B.
Anderson
,
J. Chem. Phys.
63
,
1499
(
1975
).
119.
D.
Ceperley
and
B.
Alder
,
Science
231
,
555
(
1986
).
120.
M. A.
Suhm
and
R. O.
Watts
,
Phys. Rep.
204
,
293
(
1991
).
121.
D. M.
Ceperley
and
L.
Mitas
,
Adv. Chem. Phys.
93
,
1
(
1996
).
122.
M. Quack and M. A. Suhm, in Molecular Clusters, Advances in Molecular Vibrations and Collision Dynamics, edited by J. M. Bowman and Z. Bačić (JAI, Stamford, CT, 1998), Vol. III, p. 205 and literature cited therein.
123.
D. H.
Zhang
,
Q.
Wu
,
J. Z. H.
Zhang
,
M.
von Dirke
, and
Z.
Bačić
,
J. Chem. Phys.
102
,
2315
(
1995
).
124.
D. Luckhaus, R. Meyer, M. Quack, and M. A. Suhm (to be published).
125.
B.
Fehrensen
,
D.
Luckhaus
, and
M.
Quack
,
Chem. Phys. Lett.
300
,
312
(
1999
);
B.
Fehrensen
,
D.
Luckhaus
, and
M.
Quack
,
Z. Phys. Chem.
209
,
1
(
1999
).
126.
R. T.
Lawton
and
M. S.
Child
,
Faraday Discuss. Chem. Soc.
71
,
273
(
1981
).
127.
M. S.
Child
,
Acc. Chem. Res.
18
,
45
(
1985
).
128.
M.
Quack
,
Annu. Rev. Phys. Chem.
41
,
839
(
1990
), see this reference also for the history of the local mode concept.
129.
H.-R.
Dübal
and
M.
Quack
,
Chem. Phys. Lett.
90
,
370
(
1982
).
130.
D. Luckhaus, M. Quack, B. Kuhn, and T. R. Rizzo (unpublished).
131.
M.
Lewerenz
and
M.
Quack
,
J. Chem. Phys.
88
,
5408
(
1988
).
132.
D.
Luckhaus
and
M.
Quack
,
Chem. Phys. Lett.
190
,
581
(
1992
).
133.
D.
Luckhaus
,
M.
Quack
, and
J.
Stohner
,
Chem. Phys. Lett.
212
,
434
(
1993
).
134.
H. Hollenstein, B. Kuhn, M. Quack, and T. R. Rizzo (to be published).
135.
R.
Marquardt
and
M.
Quack
,
J. Chem. Phys.
109
,
10628
(
1998
).
136.
J.
Koput
,
J. Mol. Spectrosc.
115
,
438
(
1986
).
137.
K. G.
Lubic
,
T.
Amano
,
H.
Uehara
,
K.
Kawaguchi
, and
E.
Hirota
,
J. Chem. Phys.
81
,
4826
(
1984
).
138.
H.
Uehara
,
K.
Kawaguchi
, and
E.
Hirota
,
J. Chem. Phys.
83
,
5479
(
1985
).
139.
R. H.
Hunt
and
R. A.
Leacock
,
J. Chem. Phys.
45
,
3141
(
1966
).
140.
C.
Douketis
and
J. P.
Reilly
,
J. Chem. Phys.
91
,
5239
(
1989
).
141.
B. Kuhn and T. R. Rizzo (to be published).
142.
M.
Quack
and
M. A.
Suhm
,
Theor. Chim. Acta
93
,
61
(
1996
).
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