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Variational calculations of rotational-vibrational spectra and properties of small molecules [Elektronische Ressource] / Andrey Yachmenev

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212 pages
Variational calculations ofrotational-vibrational spectra andproperties of small moleculesInaugural-Dissertationzur Erlangung des Doktorgradesder Mathematisch-Naturwissenschaftlichen Fakult¨atder Heinrich-Heine-Universit¨at Dusseldorf¨vorgelegt vonAndrey Yachmenevaus IwanowoM¨ ulheim an der Ruhr/Dusseldorf¨ 2011iiAusdemInstitutfur¨ TheoretischeChemieundComputerchemiederHeinrich-Heine-Universit¨at Dusseldorf¨GedrucktmitGenehmigungderMathematisch-NaturwissenschaftlichenFakult¨at der Heinrich-Heine-Universit¨at Dusseldorf¨Referent: Prof. Dr. Walter ThielKorreferent: Prof. Dr. Christel MarianTag der mundlic¨ hen Prufung:¨iiiivHiermit versichere ich, die hier vorgelegte Arbeit eigenst¨andig und ohne uner-laubte Hilfe angefertigt zu haben. Die Dissertation wurde in der vorgelegtenoder in ahnlic¨ her Form noch bei keiner Institution eingereicht. Ich habe keineerfolglosen Promotionsversuche unternommen.D¨ usseldorf, den(Andrey Yachmenev)vviAcknowledgementsForemost, I would like to thank my adviser Prof. Thiel for the continuoussupport of my research, open-minded suggestions, and immense knowledge.I am grateful for the opportunities to visit scientific meetings, workshopsand schools and for the continuous financial support.I am grateful to Dr. Yurchenko (Technische Universit¨at Dresden, Germany)for his guidance in all the time of research, his patience, motivation, andenthusiasm. I would like to thank Dr.
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Variational calculations of
rotational-vibrational spectra and
properties of small molecules
Inaugural-Dissertation
zur Erlangung des Doktorgrades
der Mathematisch-Naturwissenschaftlichen Fakult¨at
der Heinrich-Heine-Universit¨at Dusseldorf¨
vorgelegt von
Andrey Yachmenev
aus Iwanowo
M¨ ulheim an der Ruhr/Dusseldorf¨ 2011iiAusdemInstitutfur¨ TheoretischeChemieundComputerchemieder
Heinrich-Heine-Universit¨at Dusseldorf¨
GedrucktmitGenehmigungderMathematisch-Naturwissenschaftlichen
Fakult¨at der Heinrich-Heine-Universit¨at Dusseldorf¨
Referent: Prof. Dr. Walter Thiel
Korreferent: Prof. Dr. Christel Marian
Tag der mundlic¨ hen Prufung:¨
iiiivHiermit versichere ich, die hier vorgelegte Arbeit eigenst¨andig und ohne uner-
laubte Hilfe angefertigt zu haben. Die Dissertation wurde in der vorgelegten
oder in ahnlic¨ her Form noch bei keiner Institution eingereicht. Ich habe keine
erfolglosen Promotionsversuche unternommen.
D¨ usseldorf, den
(Andrey Yachmenev)
vviAcknowledgements
Foremost, I would like to thank my adviser Prof. Thiel for the continuous
support of my research, open-minded suggestions, and immense knowledge.
I am grateful for the opportunities to visit scientific meetings, workshops
and schools and for the continuous financial support.
I am grateful to Dr. Yurchenko (Technische Universit¨at Dresden, Germany)
for his guidance in all the time of research, his patience, motivation, and
enthusiasm. I would like to thank Dr. Breidung for insightful discussions
and significant assistance of this work.
I would like to acknowledge the fruitful collaborations with Prof. Jensen
(Bergische Universit¨ at Wuppertal, Germany), Prof. Sauer (University of
Copenhagen, Denmark), and Prof. Ruud (University of Tromsø, Norway).
I thank the Center for Theoretical and Computational Chemistry (Norway)
for giving me opportunity to work there.
I would like to thank Dr. Barbatti, Dr. Breidung, and Dr. Weingart for
proof-reading my thesis.iiList of papers included in the thesis
(1)“AvariationallycomputedT = 300KlinelistforNH ”,S.N.Yurchenko,3
R. J. Barber, A. Yachmenev, W. Thiel, P. Jensen, J. Tennyson, J. Phys.
Chem. A, 113, 11845 (2009).
Contributions to potential energy surface refinement. Variational calcula-
tions of the rovibrational spectra of ammonia. Preparation of the astrophys-
ical database and calculation of line profiles.
(2) “An ab initio calculation of the vibrational energies and transition mo-
ments of HSOH”, S. N. Yurchenko, A. Yachmenev, W. Thiel, O. Baum, T.
F. Giesen, V. V. Melnikov, P. Jensen, J. Mol. Spectrosc., 257, 57 (2009).
Variational calculations of the vibrational energy levels and vibrational tran-
sition moments of HSOH.
(3) “Thermal averaging of the indirect nuclear spin-spin coupling constants
of ammonia (NH ): the importance of the large amplitude inversion mode”,3
A. Yachmenev, S. N. Yurchenko, I. Paidarova, P. Jensen, W. Thiel, S. P.
A. Sauer, J. Chem. Phys., 132, 114305 (2010).
Variational calculations of the rovibrational and thermal corrections to the
spin-spin coupling constants of ammonia.
(4) “A theoretical spectroscopy, ab initio based study of the electronic
121ground state of SbH ”, S. N. Yurchenko, M. Carvajal, A. Yachmenev,3
W. Thiel, P. Jensen, J. Quant. Spec. Rad. Trans., 111, 2279 (2010).
Variational calculations of the rovibrational energy levels and spectra of
SbH .3(5) “Theoretical rotation-torsion spectra of HSOH”, A. Yachmenev, S. N.
Yurchenko, P. Jensen, O. Baum, T. F. Giesen, W. Thiel, Phys. Chem.
Chem. Phys., 12, 8387 (2010).
Variational calculations of the rotation-torsion energy levels and spectra for
the ground and fundamental torsional states of HSOH.
(6) “A new ‘spectroscopic’ potential energy surface for formaldehyde in its
ground electronic state”, A. Yachmenev, S. N. Yurchenko, P. Jensen, W.
Thiel, J. Chem. Phys., submitted for publication (2011).
Ab initio calculations of the potential energy surface for H CO. Variational2
calculations of the rovibrational energy levels. Contributions to potential
energy surface refinement.
(7) “High level ab initio potential energy surface and vibrational energies of
H CS”, A. Yachmenev, S. N. Yurchenko, T. Ribeyre, W. Thiel, J. Chem.2
Phys., submitted for publication (2011).
High level ab initio calculations of the potential energy surface for H CS.2
Variational calculations of the vibrational energy levels.
Own tasks are specified in italics.

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