Table Of ContentVOLUME SIXTY EIGHT
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dvAnces in
QUANTUM CHEMISTRY
Proceedings of MEST 2012: Electronic
Structure Methods with Applications to
Experimental Chemistry
EDITORIAL BOARD
Guillermina Estiu ´ (University Park, PA, USA)
Frank Jensen (Aarhus, Denmark)
Mel Levy (Greensboro, NC, USA)
Jan Linderberg (Aarhus, Denmark)
William H. Miller (Berkeley, CA, USA)
JohnW. Mintmire (Stillwater, OK, USA)
Manoj Mishra (Mumbai, India)
Jens Oddershede (Odense, Denmark)
Josef Paldus (Waterloo, Canada)
Pekka Pyykko (Helsinki, Finland)
Mark Ratner (Evanston, IL, USA)
Dennis R. Salahub (Calgary, Canada)
Henry F. Schaefer III (Athens, GA, USA)
John Stanton (Austin, TX, USA)
Harel Weinstein (New York, NY, USA)
VOLUME SIXTY EIGHT
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dvAnces in
QUANTUM CHEMISTRY
Proceedings of MEST 2012: Electronic
Structure Methods with Applications to
Experimental Chemistry
Edited by
PHILIP E. HOGGAN
Series Editors
John R. Sabin
and Erkki Brändas
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PREFACE
The present volume of Advances in Quantum Chemistry collects proceed-
ings of Molecular Electronic Structure Theory (MEST) 2012.
This international workshop drew about 100 participants from all five
continents to Canakkale, on the Dardanelles in Turkey.
The scientific themes covered are reflected by the sections of this book.
The previous Advances in Quantum Chemistry volume (Number 67)
deals with MEST 2012 proceedings concerning Exponential Type Orbitals
(ETO) for molecular electronic structure calculations.
The present volume focuses on methods of electronic structure calcula-
tion, as well as applications to experimental chemistry.
Part 1 deals broadly with extrapolation techniques of mathematics
that are helpful with infinite series which may be generated in molecular
electronic theory. Part 2 deals with electron correlation. The last section
corresponds to (complex) molecular applications.
The workshop was organized by a local committee, led by Israfil
Guseinov and Murat Erturk and by an international committee led by
Philip Hoggan. The venue was chosen after a long visit by Dr. Hoggan in
2010 and scientific exchanges between us. The Turkish scientific research
funding agency TUBITAK covered living expenses for speakers and travel
in Turkey as well as bursaries for younger Turkish participants. A fund from
Cambridge University in the UK enabled 18 younger participants from
abroad to attend.
The hosting institution was Canakkale Onsekiz Mart University, who
provided the lecture-rooms and lunch free of charge and conference
website (http://physics.comu.edu.tr/MEST/).
All who attended or worked toward MEST 2012 are grateful to these
generous organisations.
It should be stressed that the location was very beautiful, participant
accommodation was a university residence on the beach with a view from
the Asian shore of the Dardanelles into Europe. Many had a swim.
About 30 km west, the ruins of Troy, still surprisingly massive and
imposing after much warfare, were the destination of the conference outing
(a guided tour).
xxii
xii Preface
The Trojan horse was large as life, although “troops” in it seemed very
friendly!
The conference also awarded three poster prizes.
First prize: to Mr. Juan Martin Randazzo, for
The Complete Model of the Hydrogen Atom Confined in an
Impenetrable Spherical Box.
by J.M. Randazzo (1) and K.V. Rodriguez (2)
(1) Division de Colisiones Atomicas, CAB-CONICET, (8400) S.C. de
Bariloche, Rio Negro, Argentina
(2) Departamento de Fisica, UNS-CONICET, Av. Alem 1253, 8000
Bahia Blanca, Buenos Aires, Argentina
The second poster prize provided two awards, one to: Ms. Lafifi
Ismahan, for
Theoretical Investigation of the Intramolecular H-bonding on
Tautomerism
by Lafifi Ismahan and DjamelEddine Khatmi
Laboratory of Computational Chemistry, University of Guelma, Algeria
and one to: Mr. Niyazi Yukcu for
Reducing and Solving of Electric Multipole Moment Integrals
by Niyazi Yukcu (1) and Emin Oztekin (2)
(1) Department of Technical Programs, Vocational School, Sinop
University, Sinop, Turkey
(2) Department of Physics, Faculty of Arts and Sciences, Ondokuz
Mayis University, Samsun, Turkey
To conclude, this volume contains 16 contributions that are more or
less expanded from talks and some poster presentations at MEST 2012 as
a lasting record of some of the rich scientific exchanges at this workshop.
As chair of MEST 2012 it is my pleasure to thank all who played a
role in its success and as editor of this volume of Advances in Quantum
Chemistry, seeing it grow and develop to cover the main themes of MEST
2012 has been, I hope, as satisfying as to you who read it.
Philip Hoggan, Cricqueboeuf, France, 28 October 2013.
CONTRIBUTORS
F. Adjailia
Physics Laboratory at Guelma, Department of Material Sciences, Faculty of Mathematics,
Informatics and Material Sciences, University 8 Mai 1945 Guelma, P.O. Box 401, Guelma
24000, Algeria.
S. Bellayouni
Laboratoire des Interfaces et Matériaux Avancés, Département de Physique, Faculté des
Sciences de Monastir, Université de Monastir, Avenue de l’Environnement, 5019 Monastir,
Tunisia.
H. Berriche
Laboratoire des Interfaces et Matériaux Avancés, Département de Physique, Faculté des Sciences
de Monastir, Université de Monastir, Avenue de l’Environnement, 5019 Monastir, Tunisia.
Physics Department, College of Science, King Khalid University, P.O. Box 9004 Abha, Saudi
Arabia.
F. Bouchelaghem
Physics Department, Badji Mokhtar University, B.P. 12, Annaba 23000, Algeria.
A. Bouferguene
Campus Saint Jean/University of Alberta, 8406-91 Street, Edmonton, Alberte, Canada T6C
4G9.
A. Bouhadiba
Laboratory of Computational Chemistry and Nanostructures, Department of Material
Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 08 Mai
1945, Guelma, Algeria.
M. Bouledroua
Laboratoire de Physique des Rayonnements, Badji Mokhtar University, B.P. 12, Annaba
23000, Algeria.
R.J. Buenker
Fachbereich C-Mathematik und Naturissenchaften, Bergische Universität Wuppertal,
Wuppertal D-42097, Germany.
A. Buksztel
Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus
University, Grudziadzka 5, 87-100 Torun, Poland.
J. Cembrzyn´ska
Institute of Physics, Nicholaus Copernicus University, Grudziadzka 5/7, 87-100 Torun´,
Poland.
F. Ding
Department of Chemistry, University of Washington, Seattle, WA 98195, USA.
xxiiiiii
xiv Contributors
S. Djeroud
Physics Laboratory at Guelma, Department of Material Sciences, Faculty of Mathematics,
Informatics and Material Sciences, University 8 Mai 1945 Guelma, P.O. Box 401, Guelma
24000, Algeria.
I. Djilani
Laboratory of Computational Chemistry and Nanostructures, Department of Material
Sciences, University of 08 Mai 1945 Guelma, Algeria.
D. Fateh
Laboratory of Computational Chemistry and Nanostructures, Department of Material
Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 08 Mai
1945, Guelma, Algeria.
P. Funke
Fachbereich C-Mathematik und Naturissenchaften, Bergische Universität Wuppertal,
Wuppertal D-42097, Germany.
R. Ghomari
Campus Saint Jean/University of Alberta, 8406-91 Street, Edmonton, T6C 4G9, Canada
Université Abou-Bakr Belkaid, Department of Chemistry, BP 119, Tlemcen 13000
Algeria.
J.J. Goings
Department of Chemistry, University of Washington, Seattle, WA 98195, USA.
I. Grabowski
Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus
University, Grudziadzka 5, 87-100 Torun, Poland.
J-P. Gu
Department of Physics, Florida A&M University, Tallahassee, FL 32307, USA.
S. Haiahem
Laboratory of Computational Chemistry and Nanostructures, Department of Material
Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 08 Mai
1945, Guelma, Algeria.
P.E. Hoggan
LASMEA, UMR 6602 CNRS, Institut Pascal, LabEx IMobS3, 24 avenue des Landais, BP
80026, Aubiere Cedex 63170, France.
I. Jendoubi
Laboratoire des Interfaces et Matériaux Avancés, Département de Physique, Faculté des Sciences
de Monastir, Université de Monastir, Avenue de l’Environnement, 5019 Monastir, Tunisia.
D.C. Joseph
Department of Physics and Dual Degree Engineering Program, Morehouse College,
Atlanta, GA 30314, USA.
D. Khatmi
Laboratory of Computational Chemistry and Nanostructures, Department of Material
Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 08 Mai
1945, Guelma, Algeria.
Contributors xv
I. Lafifi
Laboratory of Computational Chemistry and Nanostructures, Department of Material
Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 08 Mai
1945, Guelma, Algeria.
D. Levin
School of Mathematical Sciences, Tel Aviv University, Tel Aviv, Israel.
X. Li
Department of Chemistry, University of Washington, Seattle, WA 98195, USA.
H.P. Liebermann
Fachbereich C-Mathematik und Naturissenchaften, Bergische Universität Wuppertal,
Wuppertal D-42097, Germany.
N. Mabrouk
Laboratoire des Interfaces et Matériaux Avancés, Département de Physique, Faculté des Sciences
de Monastir, Université de Monastir, Avenue de l’Environnement, 5019 Monastir, Tunisia.
F. Madi
Laboratory of Computational Chemistry and Nanostructures, Department of Material
Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 08 Mai
1945, Guelma, Algeria.
L. Meissner
Institute of Physics, Nicholaus Copernicus University, Grudziadzka 5/7, 87-100 Torun´, Poland.
S.M. Mekelleche
Université Abou-Bakr Belkaid, Department of Chemistry, BP 119, Tlemcen 13000 Algeria.
M. Musiał
Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland.
L. Nouar
Laboratory of Computational Chemistry and Nanostructures, Department of Material
Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 08 Mai
1945, Guelma, Algeria.
D. Pinchon
Toulouse Institute of Mathematics, Université Paul Sabatier, 118 route de Narbonne, 31062
Toulouse Cedex, France.
M. Rahim
Laboratory of Computational Chemistry and Nanostructures, Department of Material
Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 08 Mai
1945, Guelma, Algeria.
B.C. Saha
Department of Physics, Florida A&M University, Tallahassee, FL 32307, USA.
A. Sidi
Computer Science Department, Technion—Israel Institute of Technology, HAIFA 32000,
Israel.
xvi Contributors
H.J. Silverstone
Department of Chemistry, Johns Hopkins University, Baltimore, MD 21218, USA.
S. Śmiga
Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus
University, Grudziadzka 5, 87-100 Torun, Poland.
