The complex Kohn and polyatomic Schwinger variational techniques have been employed to illustrate the interchannel coupling correlation effects in the valence photoionization dynamics of SF6. Partial photoionization cross sections and asymmetry parameters of six valence subshells (1t1g, 5t1u, 1t2u, 3eg, 1t2g, 4t1u) are discussed in the framework of several theoretical and experimental studies. The complex Kohn results are in rather good agreement with experimental results, indicative of the fact that the interchannel coupling effects alter the photoionization dynamics significantly. We find that the dominant effect of interchannel coupling is to reduce the magnitude of shape resonant cross sections near the threshold and to induce resonant features in other channels to which resonances are coupled. The long-standing issue concerning ordering of the valence orbitals is addressed and confirmed 4t1u61t2g63eg4(5t1u6+1t2u6) 1t1g6 as the most likely ordering.
REFERENCES
1.
L. S.
Cederbaum
, W.
Domcke
, J.
Schirmer
, and W.
von Niessen
, Phys. Scr.
21
, 481
(1980
).2.
R. E.
Stratmann
, G.
Bandarage
, and R. R.
Lucchese
, Phys. Rev. A
51
, 3756
(1995
).3.
P.
Lin
and R. R.
Lucchese
, J. Chem. Phys.
117
, 4348
(2002
).4.
S. K.
Semenov
, N. A.
Cherepkov
, G. H.
Fecher
, and G.
Schönhense
, Phys. Rev. A
61
, 032704
(2000
).5.
J.
Schirmer
and F.
Mertins
, J. Phys. B
29
, 3559
(1996
).6.
J.
Cukras
, S.
Coriani
, P.
Decleva
, O.
Christiansen
, and P.
Norman
, J. Chem. Phys.
139
, 094103
(2013
).7.
M.
Stener
, P.
Decleva
, and A.
Lisini
, J. Electron Spectrosc. Relat. Phenom.
74
, 29
(1995
).8.
V.
Carravetta
, Y.
Luo
, and H.
Agren
, Chem. Phys.
174
, 141
(1993
).9.
M.
Stener
, G.
Fronzoni
, and P.
Decleva
, J. Chem. Phys.
122
, 234301
(2005
).10.
E. P.
Fowe
and A. D.
Bandrauk
, Phys. Rev. A
81
, 023411
(2010
).11.
Y.
Suzuki
and T.
Suzuki
, J. Phys. Chem. A
112
, 402
(2008
).12.
J. L.
Dehmer
, A. C.
Parr
, S.
Wallace
, and D.
Dill
, Phys. Rev. A
26
, 3283
(1982
).13.
M.
Tashiro
, J. Chem. Phys.
132
, 134306
(2010
).14.
R. R.
Lucchese
and R. W.
Zurales
, Phys. Rev. A
44
, 291
(1991
).15.
J.
Schirmer
, M.
Braunstein
, and V.
McKoy
, Phys. Rev. A
44
, 5762
(1991
).16.
G.
Bandarage
and R. R.
Lucchese
, Phys. Rev. A
47
, 1989
(1993
).17.
M.
Wells
and R. R.
Lucchese
, J. Chem. Phys.
110
, 6365
(1999
).18.
F. A.
Gianturco
, R. R.
Lucchese
, and N.
Sanna
, J. Chem. Phys.
100
, 6464
(1994
).19.
A. P. P.
Natalense
and R. R.
Lucchese
, J. Chem. Phys.
111
, 5344
(1999
).20.
B. I.
Schneider
and T. N.
Rescigno
, Phys. Rev. A
37
, 3749
(1988
).21.
C. W.
McCurdy
and T. N.
Rescigno
, Phys. Rev. A
39
, 4487
(1989
).22.
A. P. P.
Natalense
, L. M.
Brescansin
, and R. R.
Lucchese
, Phys. Rev. A
68
, 032701
(2003
).23.
L. E.
Machado
, M.-T.
Lee
, and L. M.
Brescansin
, J. Chem. Phys.
110
, 7228
(1999
).24.
A.
Das
, J. S.
Miller
, E. D.
Poliakoff
, R. R.
Lucchese
, and J.
Bozek
, J. Chem. Phys.
127
, 044312
(2007
).25.
R.
Montuoro
, R. R.
Lucchese
, J. D.
Bozek
, A.
Das
, and E. D.
Poliakoff
, J. Chem. Phys.
126
, 244309
(2007
).26.
L. M.
Brescansin
, M.-T.
Lee
, L. E.
Machado
, M. A. P.
Lima
, and V.
McKoy
, Braz. J. Phys.
27
, 468
(1997
).27.
F. A.
Gianturco
and R. R.
Lucchese
, Phys. Rev. A
64
, 032706
(2001
).28.
J.
Jose
and R. R.
Lucchese
, J. Phys. B
46
, 215103
(2013
).29.
T. N.
Rescigno
, B. H.
Lengsfield
III, and A. E.
Orel
, J. Chem. Phys.
99
, 5097
(1993
).30.
A. E.
Orel
and T. N.
Rescigno
, Chem. Phys. Lett.
269
, 222
(1997
).31.
D. L.
Lynch
and B. I.
Schneider
, Phys. Rev. A
45
, 4494
(1992
).32.
H. J.
Levinson
, T.
Gustafsson
, and P.
Soven
, Phys. Rev. A
19
, 1089
(1979
).33.
M.
Stener
, D.
Toffoli
, G.
Fronzoni
, and P.
Decleva
, J. Chem. Phys.
124
, 114306
(2006
).34.
J. L.
Dehmer
, J.
Siegel
, and D.
Dill
, J. Chem. Phys.
69
, 5205
(1978
).35.
R. R.
Lucchese
and F. A.
Gianturco
, Int. Rev. Phys. Chem.
15
, 429
(1996
).36.
E.
Hudson
, D. A.
Shirley
, M.
Domke
, G.
Remmers
, A.
Puschmann
, T.
Mandel
, C.
Xue
, and G.
Kaindl
, Phys. Rev. A
47
, 361
(1993
).37.
A. J.
Yencha
, D. B.
Thompson
, A. J.
Cormack
, D. R.
Cooper
, M.
Zubek
, P.
Bolognesi
, and G. C.
King
, Chem. Phys.
216
, 227
(1997
).38.
A. J.
Yencha
, M. C. A.
Lopes
, D. B.
Thompson
, and G. C.
King
, J. Phys. B
33
, 945
(2000
).39.
K.
Codling
, J. Chem. Phys.
44
, 4401
(1966
).40.
T. A.
Ferrett
, D. W.
Lindle
, P. A.
Heimann
, M. N.
Piancastelli
, P. H.
Kobrin
, H. G.
Kerkhoff
, U.
Becker
, W. D.
Brewer
, and D. A.
Shirley
, J. Chem. Phys.
89
, 4726
(1988
)41.
D. M. P.
Holland
, M. A.
MacDonald
, P.
Baltzer
, L.
Karlsson
, M.
Lundqvist
, B.
Wannberg
, and W.
von Niessen
, Chem. Phys.
192
, 333
(1995
).42.
T.
Gustafsson
, Phys. Rev. A
18
, 1481
(1978
).43.
U.
Gelius
, J. Electron Spectrosc. Relat. Phenom.
5
, 985
(1974
).44.
A.
Kivimäki
, J. Á.
Ruiz
, P.
Erman
, P.
Hatherly
, E. M.
García
, E.
Rachlew
, J. R. i
Riu
, and M.
Stankiewicz
, J. Phys. B
36
, 781
(2003
).45.
R.
Rejoub
, D. R.
Sieglaff
, B. G.
Lindsay
, and R. F.
Stebbings
, J. Phys. B
34
, 1289
(2001
).46.
K.
Rohr
, J. Phys. B
12
, L185
(1979
).47.
J.
Simpson
, C.
Kuyatt
, and S.
Mielczarek
, J. Chem. Phys.
44
, 4403
(1966
).48.
S.
Trajmar
and A.
Chutjian
, J. Phys. B
10
, 2943
(1977
).49.
A. T.
Le
, R. R.
Lucchese
, S.
Tonzani
, T.
Morishita
, and C. D.
Lin
, Phys. Rev. A
80
, 013401
(2009
).50.
D. M. P.
Holland
, D. A.
Shaw
, A.
Hopkirk
, M. A.
MacDonald
, and S. M.
McSweeney
, J. Phys. B: At. Mol. Opt. Phys.
25
, 4823
(1992
).51.
D. M. P.
Holland
, M. A.
MacDonald
, M. A.
Hayes
, L.
Karlsson
, B.
Wannberg
, and P.
Baltzer
, J. Phys. B: At. Mol. Opt. Phys.
29
, 487
(1996
).52.
R. R.
Lucchese
, G.
Raseev
, and V.
McKoy
, Phys. Rev. A
25
, 2572
(1982
).53.
L. E.
Machado
, L. M.
Brescansin
, M. A. P.
Lima
, M.
Braunstein
, and V.
McKoy
, J. Chem. Phys.
92
, 2362
(1990
).54.
T. N.
Rescigno
, C. W.
McCurdy
, A. E.
Orel
, and B. H.
Lengsfield
III, Computational Methods for Electron-Molecule Collisions
(Springer Science + Business Media
, New York
, 1995
), p. 1
.55.
M. J.
Frisch
, G. W.
Trucks
, H. B.
Schlegel
et al., Gaussian 09, Revision D.01, Gaussian, Inc., Wallingford, CT, 2009
56.
D. R.
Lide
, CRC Handbook of Chemistry and Physics
, 77th ed. (Chemical Rubber
, Boca Raton
, 1996
–1997), p. 9
.57.
B.
Basden
and R. R.
Lucchese
, Phys. Rev. A
37
, 89
(1988
).58.
R. R.
Lucchese
, J. Chem. Phys.
92
, 4203
(1990
).59.
R. E.
Stratmann
and R. R.
Lucchese
, J. Chem. Phys.
97
, 6384
(1992
).60.
M. S.
Dababneh
, Y.-F.
Hsieh
, W. E.
Kauppila
, C. K.
Kwan
, S. J.
Smith
, T. S.
Stein
, and M. N.
Uddin
, Phys. Rev. A
38
, 1207
(1988
).61.
R. E.
Kennerly
, R. A.
Bonham
, and M.
McMilan
, J. Chem. Phys.
70
, 2039
(1979
).© 2014 AIP Publishing LLC.
2014
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