We present new interaction potential curves, calculated from first-principles, for the He(3S, 1s12s1)⋯H2 and He(3S)⋯Ar systems, relevant in recent Penning ionization experiments of Henson et al [Science 338, 234 (2012) https://doi.org/10.1126/science.1229141]. Two different approaches were applied: supermolecular using coupled cluster (CC) theory and perturbational within symmetry-adapted perturbation theory (SAPT). Both methods gave consistent results, and the potentials were used to study the elastic scattering and determine the positions of shape resonances for low kinetic energy (up to 1 meV). We found a good agreement with the experiment. In addition, we investigated two other dimers composed of metastable Ne (3P, 2p53s1) and ground state He and Ar atoms. For the Ne(3P)⋯He system, a good agreement between CC and SAPT approaches was obtained. The Ne(3P)⋯Ar dimer was described only with SAPT, as CC gave divergent results. Ne* systems exhibit extremely small electronic orbital angular momentum anisotropy of the potentials. We attribute this effect to screening of an open 2p shell by a singly occupied 3s shell.
REFERENCES
1.
H. L.
Bethlem
, G.
Berden
, and G.
Meijer
, Phys. Rev. Lett.
83
, 1558
(1999
).2.
H. L.
Bethlem
, A. J. A.
van Roij
, R. T.
Jongma
, and G.
Meijer
, Phys. Rev. Lett.
88
, 133003
(2002
).3.
C.
Sommer
, M.
Motsch
, S.
Chervenkov
, L. D.
van Buuren
, M.
Zeppenfeld
, P. W. H.
Pinkse
, and G.
Rempe
, Phys. Rev. A
82
, 013410
(2010
).4.
E.
Narevicius
, A.
Libson
, C. G.
Parthey
, I.
Chavez
, J.
Narevicius
, U.
Even
, and M. G.
Raizen
, Phys. Rev. Lett.
100
, 093003
(2008
).5.
E.
Narevicius
and M. G.
Raizen
, Chem. Rev.
112
, 4879
(2012
).6.
S. Y.
van de Meerakker
, H. L.
Bethlem
, N.
Vanhaecke
, and G.
Meijer
, Chem. Rev.
112
, 4828
(2012
).7.
R. V.
Krems
, Phys. Chem. Chem. Phys.
10
, 4079
(2008
).8.
M.
Kirste
, L.
Scharfenberg
, J.
Kłos
, F.
Lique
, M. H.
Alexander
, G.
Meijer
, and S. Y. T.
van de Meerakker
, Phys. Rev. A
82
, 042717
(2010
).9.
K.
Jachymski
, M.
Krych
, P. S.
Julienne
, and Z.
Idziaszek
, Phys. Rev. Lett.
110
, 213202
(2013
).10.
S. C.
Doret
, C. B.
Connolly
, W.
Ketterle
, and J. M.
Doyle
, Phys. Rev. Lett.
103
, 103005
(2009
).11.
A. B.
Henson
, S.
Gersten
, Y.
Shagam
, J.
Narevicius
, and E.
Narevicius
, Science
338
, 234
(2012
).12.
13.
D.
Liu
, P.
Bruggeman
, F.
Iza
, M. Z.
Rong
, and M. G.
Kong
, Plasma Sources Sci. Technol.
19
, 025018
(2010
).14.
Y.
Harada
, S.
Masuda
, and H.
Ozaki
, Chem. Rev.
97
, 1897
(1997
).15.
F. P.
Dos Santos
, J.
Leonard
, J. M.
Wang
, C. J.
Barrelet
, F.
Perales
, E.
Rasel
, C. S.
Unnikrishnan
, M.
Leduc
, and C.
Cohen-Tannoudji
, Phys. Rev. Lett.
86
, 3459
(2001
).16.
A. O.
Wallis
, E. J.
Longdon
, P. S.
Żuchowski
, and J. M.
Hutson
, Eur. Phys. J. D
65
, 151
(2011
).17.
P. S.
Żuchowski
and J. M.
Hutson
, Phys. Chem. Chem. Phys.
13
, 3669
(2011
).18.
A. U.
Hazi
and H. S.
Taylor
, Phys. Rev. A
1
, 1109
(1970
).19.
W. H.
Miller
and H. F.
Schaefer
III, J. Chem. Phys.
53
, 1421
(1970
).20.
V. A.
Mandelshtam
, T. R.
Ravuri
, and H. S.
Taylor
, Phys. Rev. Lett.
70
, 1932
(1993
).21.
A. P.
Hickman
, A. D.
Isaacson
, and W. H.
Miller
, J. Chem. Phys.
66
, 1483
(1977
).22.
A.
Isaacson
, C.
McCurdy
, and W.
Miller
, Chem. Phys.
34
, 311
(1978
).23.
P. E.
Siska
, J. Chem. Phys.
71
, 3942
(1979
).24.
D.
Martin
and P. E.
Siska
, J. Chem. Phys.
89
, 240
(1988
).25.
P. E.
Siska
, Rev. Mod. Phys.
65
, 337
(1993
).26.
M.
Hapka
, P. S.
Żuchowski
, M. M.
Szczęśniak
, and G.
Chałasiński
, J. Chem. Phys.
137
, 164104
(2012
).27.
P. S.
Żuchowski
, R.
Podeszwa
, R.
Moszyński
, B.
Jeziorski
, and K.
Szalewicz
, J. Chem. Phys.
129
, 084101
(2008
).28.
M.
van Hemert
and A.
van der Avoird
, J. Chem. Phys.
71
, 5310
(1979
).29.
G.
Chałasiński
and K.
Szalewicz
, Int. J. Quantum Chem.
18
, 1071
(1980
).30.
T.
Korona
, B.
Jeziorski
, R.
Moszyński
, and G. H. F.
Diercksen
, Theor. Chem. Acc.
101
, 282
(1999
).31.
M.
Przybytek
, K.
Patkowski
, and B.
Jeziorski
, Collect. Czech. Chem. Commun.
69
, 141
(2004
).32.
P. S.
Żuchowski
, B.
Bussery-Honvault
, R.
Moszyński
, and B.
Jeziorski
, J. Chem. Phys.
119
, 10497
(2003
).33.
K.
Patkowski
, R.
Podeszwa
, and K.
Szalewicz
, J. Phys. Chem. A
111
, 12822
(2007
).34.
R.
Gregor
and P. E.
Siska
, J. Chem. Phys.
74
, 1078
(1981
).35.
P. J.
Knowles
, C.
Hampel
, and H.-J.
Werner
, J. Chem. Phys.
99
, 5219
(1993
).36.
A. T. B.
Gilbert
, N. A.
Besley
, and P. M. W.
Gill
, J. Phys. Chem. A
112
, 13164
–13171
(2008
).37.
P. S.
Żuchowski
, Chem. Phys. Lett.
450
, 203
(2008
).38.
J. P.
Perdew
, K.
Burke
, and M.
Ernzerhof
, Phys. Rev. Lett.
77
, 3865
(1996
).39.
C.
Adamo
and V.
Barone
, J. Chem. Phys.
110
, 6158
(1999
).40.
M.
Grüning
, O.
Gritsenko
, S.
Van Gisbergen
, and E.
Baerends
, J. Chem. Phys.
114
, 652
(2001
).41.
See supplementary material at http://dx.doi.org/10.1063/1.4812182 for SAPT(UHF) interaction energy components at global minimum geometries and interaction potentials.
42.
T. H.
Dunning
, J. Chem. Phys.
90
, 1007
(1989
).43.
M.
Przybytek
and B.
Jeziorski
, Chem. Phys. Lett.
459
, 183
(2008
).44.
H.-J.
Werner
, P. J.
Knowles
, G.
Knizia
, F. R.
Manby
, M.
Schütz
et al, MOLPRO, version 2010.1, a package ofc ab initio programs, (2010
), see http://www.molpro.net.45.
U.
Fink
, T.
Wiggins
, and D.
Rank
, J. Mol. Spectrosc.
18
, 384
(1965
).46.
B. R.
Johnson
, J. Chem. Phys.
69
, 4678
(1978
).47.
Z. C.
Yan
and J. F.
Babb
, Phys. Rev. A
58
, 1247
(1998
).48.
D.
Martin
and P.
Siska
, J. Chem. Phys.
82
, 2630
(1985
).49.
K. T.
Tang
, Phys. Rev.
177
, 108
(1969
).50.
T.
Korona
, M.
Przybytek
, and B.
Jeziorski
, Mol. Phys.
104
, 2303
(2006
).51.
A.
Kumar
and A. J.
Thakkar
, J. Chem. Phys.
132
, 074301
(2010
).52.
J.-Y.
Zhang
, Z.-C.
Yan
, D.
Vrinceanu
, J. F.
Babb
, and H. R.
Sadeghpour
, Phys. Rev. A
74
, 014704
(2006
).53.
D. M.
Bishop
and J.
Pipin
, Int. J. Quantum. Chem.
45
, 349
(1993
).54.
G. A.
Victor
and A.
Dalgarno
, J. Chem. Phys.
53
, 1316
(1970
).55.
T. R.
Proctor
and W. C.
Stwalley
, J. Chem. Phys.
68
, 5292
(1978
).56.
P.
Siska
, Chem. Phys. Lett.
63
, 25
(1979
).57.
Ł.
Rajchel
, P. S.
Żuchowski
, J.
Kłos
, M. M.
Szczęśniak
, and G.
Chałasiński
, J. Chem. Phys.
127
, 244302
(2007
).58.
A. A.
Buchachenko
, G.
Chałasiński
, M. M.
Szczęśniak
, and R. V.
Krems
, Phys. Rev. A
74
, 022705
(2006
).59.
A. A.
Buchachenko
, M. M.
Szczęśniak
, and G.
Chałasiński
, J. Chem. Phys.
124
, 114301
(2006
).60.
Ł.
Rajchel
, P. S.
Żuchowski
, M. M.
Szczęśniak
, and G.
Chałasiński
, Phys. Rev. Lett.
104
, 163001
(2010
).© 2013 AIP Publishing LLC.
2013
AIP Publishing LLC
You do not currently have access to this content.
