The millimeter-wave spectrum of produced by reacting vapor with atomic or molecular oxygen directly inside the absorption cell has been observed in 13 vibrational states. Reliable identification of the various vibrationally excited states has been achieved with the help of high-level ab initio calculations resulting in accurate geometric data and an anharmonic force field. Careful analysis of the vibrational levels observed resulted in 13 sets of rotational and centrifugal distortion parameters, which have been used, in turn, to determine the equilibrium rotational, quartic centrifugal distortion, and rovibrational interaction constants of The Fermi resonance has been analyzed.
REFERENCES
1.
D. A.
Belle-Oudry
, S.
Satyapol
, T.
Mussillon
, and P. L.
Houston
, Chem. Phys. Lett.
235
, 235
(1995
).2.
3.
M.
Guélin
, J.
Cernicharo
, G.
Paubert
, and B. E.
Turner
, Astron. Astrophys.
230
, L9
(1990
).4.
5.
6.
M. E.
Fraser
and D. H.
Stedman
, J. Chem. Soc. Faraday Trans. I
79
, 527
(1983
).7.
J. E.
Butler
, K.
Kawaguchi
, and E.
Hirota
, J. Mol. Spectrosc.
101
, 161
(1983
).8.
K.
Kawaguchi
, S.
Saito
, and E.
Hirota
, J. Chem. Phys.
79
, 629
(1983
).9.
K.
Kawaguchi
, S.
Saito
, E.
Hirota
, and N.
Ohashi
, J. Chem. Phys.
82
, 4893
(1985
).10.
11.
L.
Andrews
, M.
McCluskey
, Z.
Mielke
, and R.
Withnall
, J. Mol. Struct.
222
, 95
(1990
).12.
Z.
Mielke
, M.
McCluskey
, and L.
Andrews
, Chem. Phys. Lett.
165
, 146
(1990
).13.
H. B.
Qian
, P. B.
Davies
, I. K.
Ahmed
, and P. A.
Hamilton
, Chem. Phys. Lett.
235
, 255
(1995
).14.
15.
H. B.
Qian
, P. B.
Davies
, and P. A.
Hamilton
, J. Chem. Soc. Faraday Trans.
91
, 2993
(1995
).16.
A.
Largo
, J. R.
Flores
, C.
Barrientos
, and J. M.
Ugalde
, J. Phys. Chem.
95
, 170
(1991
).17.
A.
Largo
, P.
Redondo
, C.
Barrientos
, and J. M.
Ugalde
, J. Phys. Chem.
95
, 5443
(1991
).18.
X.
Lopez
, C.
Sarasola
, B.
Lecea
, A.
Largo
, C.
Barrientos
, and J. M.
Ugalde
, J. Phys. Chem.
97
, 4078
(1993
).19.
20.
P. J.
Bruna
, M.
Mühlhaüser
, and S. D.
Peyerimhoff
, Chem. Phys. Lett.
180
, 606
(1991
).21.
22.
23.
S. A.
Jarrett-Sprague
, I. H.
Hillier
, and I. R.
Gould
, Chem. Phys.
140
, 27
(1990
).24.
R. D.
Davy
, Y.
Xie
, and H. F.
Schaefer
, III, J. Am. Chem. Soc.
113
, 3697
(1991
).25.
F. R.
Ornellas
and A. J. A.
Aquino
, Theor. Chim. Acta
79
, 105
(1991
).26.
S. R.
Blaszkowski
and M. A. C.
Nascimento
, J. Mol. Struct. (THEOCHEM)
287
, 67
(1993
).27.
A. J. A.
Aquino
and P. R.
Taylor
, Chem. Phys. Lett.
249
, 130
(1996
).28.
29.
P.
Botschwina
, M.
Tommek
, P.
Sebald
, M.
Bogey
, C.
Demuynck
, J. L.
Destombes
, and A.
Walters
, J. Chem. Phys.
95
, 7769
(1991
).30.
M.
Bogey
, H.
Bolvin
, M.
Cordonnier
, C.
Demuynck
, J. L.
Destombes
, and A. G.
Császár
, J. Chem. Phys.
100
, 8614
(1994
).31.
M.
Cordonnier
, M.
Bogey
, C.
Demuynck
, and J. L.
Destombes
, J. Chem. Phys.
97
, 7984
(1992
).32.
M.
Bogey
, B.
Delcroix
, A.
Walters
, and J. C.
Guillemin
, J. Mol. Spectrosc.
175
, 421
(1996
).33.
S.
Bailleux
, M.
Bogey
, J.
Breidung
, H.
Bürger
, R.
Fajgar
, Y.
Liu
, J.
Pola
, M.
Senzlober
, and W.
Thiel
, Angew. Chem.
108
, 2683
(1996
);S.
Bailleux
, M.
Bogey
, J.
Breidung
, H.
Bürger
, R.
Fajgar
, Y.
Liu
, J.
Pola
, M.
Senzlober
, and W.
Thiel
, Angew. Chem. Int. Ed. Engl.
35
, 2513
(1996
).34.
B. A.
Andreev
, A. V.
Burenin
, E. N.
Karyakin
, A. F.
Krupnov
, and S. M.
Shapin
, J. Mol. Spectrosc.
62
, 125
(1976
).35.
P.
Pulay
, G.
Fogarasi
, G.
Pongor
, J. E.
Boggs
, and A.
Vargha
, J. Am. Chem. Soc.
105
, 7037
(1983
).36.
W. D.
Allen
, A. G.
Császár
, and D. A.
Horner
, J. Am. Chem. Soc.
114
, 6834
(1992
).37.
I. S.
Bell
, H. B.
Qian
, P. A.
Hamilton
, and P. B.
Davies
, J. Chem. Phys.
107
, XXX
(1997
), preceding paper.38.
J. L.
Destombes
, C.
Demuynck
, and M.
Bogey
, Philos. Trans. R. Soc. London, Ser. A
324
, 147
(1988
).39.
A.
Schäfer
, H.
Horn
, and R.
Ahlrichs
, J. Chem. Phys.
97
, 2571
(1992
).40.
41.
42.
A. Szabó and N. S. Ostlund, in Modern Quantum Chemistry (McGraw-Hill, New York, 1989).
43.
44.
45.
K.
Raghavachari
, G. W.
Trucks
, J. A.
Pople
, and M.
Head-Gordon
, Chem. Phys. Lett.
157
, 479
(1989
).46.
47.
M. J. Frisch et al., Gaussian 94, Revision B. 2, Gaussian Inc. : Pittsburgh, PA, 1995.
48.
J. F.
Stanton
, J.
Gauss
, J. D.
Watts
, W. J.
Lauderdale
, and R. J.
Bartlett
, Int. J. Quantum Chem. Quantum Chem. Symp.
26
, 879
(1992
).49.
50.
J. M. L.
Martin
, P. R.
Taylor
, and T. J.
Lee
, Chem. Phys. Lett.
205
, 535
(1993
).51.
52.
53.
A. G. Császár, Anharmonic Molecular Force Field in Encyclopedia of Computational Chemistry, edited by P. V. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. Kollmann and H. F. Schaefer, III (J. Wiley, Chichester, 1997).
54.
W. D.
Allen
, Y.
Yamaguchi
, A. G.
Császár
, D. A.
Clabo
, Jr., R. B.
Remington
, and H. F.
Schaefer
III, Chem. Phys.
145
, 427
(1990
).55.
56.
A.
Fayt
, R.
Vandenhaute
, and J. G.
Lahaye
, J. Mol. Spectrosc.
119
, 233
(1986
).
This content is only available via PDF.
© 1997 American Institute of Physics.
1997
American Institute of Physics
You do not currently have access to this content.
