A theoretical study of singlet state cations of polycyclic aromatic hydrocarbons is performed. Appropriate symmetry suitable for further calculations is chosen for each of the systems studied. The excitation states of such species are obtained by the time dependent density functional theory (TD-DFT) method. The computations are performed using both Pople and electronic response properties basis sets. The results obtained with the use of different basis sets are compared. The electronic transitions are described and the relationships for the lowest-lying transitions states of different species are found. The properties of in-plane and out-of-plane transitions are also delineated. The TD-DFT results are compared with the experimental data available.
REFERENCES
1.
D.
Lloyd
, The Chemistry of Conjugated Cyclic Compounds: To be or Not to be Like Benzene
(Wiley
, New York
, 1990
).2.
Interstellar Molecules. Their Laboratory and Interstellar Habitat
, edited by K. M. T.
Yamada
and G.
Winnewisser
(Springer-Verlag
, Berlin
, 2011
).3.
PIRENEA (from French: Piège à Ions pour la Recherche et l’Etude de Nouvelles Espèces Astrochimiques, that is, Ion Trap for the Research and Study of New Astrochemical Species) is an original laboratory experiment designed to study the interstellar and cometary physics and chemistry in connection with astronomical observations.
4.
C.
Joblin
, C.
Pech
, M.
Armengaud
, P.
Frabel
, and P.
Boissel
, EAS Publ. Ser.
4
, 73
(2002
).5.
F.
Useli-Bacchitta
, A.
Bonnamy
, G.
Mulas
, G.
Malloci
, D.
Toublanc
, and C.
Joblin
, Chem. Phys.
371
, 16
(2010
).6.
R.
Einholz
and H. F.
Bettinger
, Angew. Chem. Int. Ed.
52
, 9818
(2013
).7.
J.
Dominikowska
and M.
Palusiak
, Phys. Chem. Chem. Phys.
13
, 11976
(2011
).8.
M.
Cohen
, C. M.
Anderson
, A.
Cowley
, G. V.
Coyne
, W.
Fawley
, T. R.
Gull
, E. A.
Harlan
, G. H.
Herbig
, F.
Holden
, H. S.
Hudson
et al., Astrophys. J.
196
, 179
(1975
).9.
A. N.
Witt
, R. E.
Schild
, and J. B.
Kraiman
, Astrophys. J.
281
, 708
(1984
).10.
A. N.
Witt
and T. A.
Boroson
, Astrophys. J.
355
, 182
(1990
).11.
D. G.
Furton
and A. N.
Witt
, Astrophys. J.
386
, 587
(1992
).12.
K. D.
Gordon
, A. N.
Witt
, and B. C.
Friedmann
, Astrophys. J.
498
, 522
(1998
).13.
L. B.
d’Hendecourt
, A.
Leger
, G.
Olofsson
, and W.
Schmidt
, Astron. Astrophys.
170
, 91
(1986
).14.
A. N.
Witt
and R. E.
Schild
, Astrophys. J.
325
, 837
(1988
).15.
T. J.
Wdowiak
, B.
Donn
, J. A.
Nuth
, E.
Chappelle
, and M.
Moore
, Astrophys. J.
336
, 838
(1989
).16.
17.
A. N.
Witt
, K. D.
Gordon
, and D. G.
Furton
, Astrophys. J.
501
, L111
(1998
).18.
S. S.
Seahra
and W. W.
Duley
, Astrophys. J.
520
, 719
(1999
).19.
M.
Hammonds
, A.
Pathak
, and P. J.
Sarre
, Phys. Chem. Chem. Phys.
11
, 4458
(2009
).20.
X.
Chillier
, P.
Boulet
, H.
Chermette
, F.
Salama
, and J.
Weber
, J. Chem. Phys.
115
, 1769
(2001
).21.
Y. M.
Rhee
, T. J.
Lee
, M. S.
Gudipati
, L. J.
Allamandola
, and M.
Head-Gordon
, Proc. Natl. Acad. Sci. U.S.A.
104
, 5274
(2007
).22.
A. N.
Witt
, K. D.
Gordon
, U. P.
Vijh
, P. H.
Sell
, T. L.
Smith
, and R. H.
Xie
, Astrophys. J. Lett.
636
, 303
(2006
).23.
G.
Malloci
, G.
Mulas
, and C.
Joblin
, Astron. Astrophys.
426
, 105
(2004
).24.
G.
Mulas
, G.
Malloci
, C.
Joblin
, and D.
Toublanc
, Astron. Astrophys.
456
, 161
(2006
).25.
S.
Hirata
, T. J.
Lee
, and M.
Head-Gordon
, J. Chem. Phys.
111
, 8904
(1999
).26.
S.
Hirata
, M.
Head-Gordon
, J.
Szczepanski
, and M.
Vala
, J. Phys. Chem. A
107
, 4940
(2003
).27.
G.
Malloci
, G.
Mulas
, G.
Cappellini
, and C.
Joblin
, Chem. Phys.
340
, 43
(2007
).28.
G.
Malloci
, C.
Joblin
, and G.
Mulas
, Astron. Astrophys.
462
, 627
(2007
).29.
G.
Malloci
, C.
Joblin
, and G.
Mulas
, Chem. Phys.
332
, 353
(2007
).30.
A. J. S.
Valentine
and D. A.
Mazziotti
, J. Phys. Chem. A
117
, 9746
(2013
).31.
J. L.
Weisman
, T. J.
Lee
, and M.
Head-Gordon
, Spectrochim. Acta A
57
, 931
(2001
).32.
A. D.
Becke
, J. Chem. Phys.
98
, 5648
(1993
).33.
C.
Lee
, W.
Yang
, and R. G.
Parr
, Phys. Rev. B
37
, 785
(1988
).34.
P. J.
Stephens
, F. J.
Devlin
, C. F.
Chabalowski
, and M. J.
Frisch
, J. Phys. Chem.
98
, 11623
(1994
).35.
B.
Miehlich
, A.
Savin
, H.
Stoll
, and H.
Preuss
, Chem. Phys. Lett.
157
, 200
(1989
).36.
J. S.
Binkley
, J. A.
Pople
, and W. J.
Hehre
, J. Am. Chem. Soc.
102
, 939
(1980
).37.
P.
Hohenberg
and W.
Kohn
, Phys. Rev.
136
, B864
(1964
).38.
W.
Kohn
and L. J.
Sham
, Phys. Rev.
140
, A1133
(1965
).39.
E.
Runge
and E. K. U.
Gross
, Phys. Rev. Lett.
52
, 997
(1984
).40.
R.
Krishnan
, J. S.
Binkley
, R.
Seeger
, and J. A.
Pople
, J. Chem. Phys.
72
, 650
(1980
).41.
Z.
Benkova
, A. J.
Sadlej
, R. E.
Oakes
, and S. E.
Bell
, J. Comput. Chem.
26
, 145
(2005
).42.
A. J.
Sadlej
, Collec. Czech. Chem. Commun.
53
, 1995
(1988
).43.
A. J.
Sadlej
and M.
Urban
, J. Mol. Struct. (THEOCHEM)
234
, 147
(1991
).44.
A. J.
Sadlej
, Theor. Chim. Acta
79
, 123
(1991
).45.
A. J.
Sadlej
, Theor. Chim. Acta
81
, 45
(1991
).46.
A. J.
Sadlej
, Theor. Chim. Acta
81
, 339
(1992
).47.
M. J.
Frisch
, G. W.
Trucks
, H. B.
Schlegel
et al., GAUSSIAN 09, Revision D.01, Gaussian, Inc., Wallingford, CT, 2009
.48.
See supplementary material at http://dx.doi.org/10.1063/1.4862902 for excitation energies concerning the choice of geometry for systems 7,9,10; results for Z2Pol and Sadlej-pVTZ basis sets and for symmetries of orbitals involved in excitations.
49.
J. R.
Platt
, J. Chem. Phys.
17
, 484
(1949
).50.
M.
Parac
and S.
Grimme
, Chem. Phys.
292
, 11
(2003
).© 2014 AIP Publishing LLC.
2014
AIP Publishing LLC
You do not currently have access to this content.
