Development of procedures and methods to investigate the electronic structure of atoms and molecules  Page description

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Details of project

  
Identifier
37994
Type K
Principal investigator Vibók, Ágnes
Title in Hungarian Eljárások, módszerek kifejlesztése atomok és molekulák elektronszerkezetének vizsgálata
Title in English Development of procedures and methods to investigate the electronic structure of atoms and molecules
Panel Physics 1
Department or equivalent Department of Theoretical Physics (University of Debrecen)
Participants Bende, Attila
Halász, Gábor
Nagy, Ágnes
Tasnádi, Ferenc
Starting date 2002-01-01
Closing date 2006-12-31
Funding (in million HUF) 3.744
FTE (full time equivalent) 0.00
state closed project





 

Final report

  
Results in Hungarian
1. A kémiai Hamilton operátor közelítés (CHA, chemical Hamiltonian approach) keretén belül módszert fejlesztettünk ki molekulák erőállandóinak és rezgési frekvenciáinak számítására. A kifejlesztett módszert alkalmaztuk hidrogénhidas molekulakomplexekre. 2.Elektronkorreláció számítására alkalmas módszer kifejlesztése és alkalmazása a CHA elmélet keretein belül. 3. Új típusú komplex és imaginárius elnyelő potenciálok kifejlesztése és ezek összehasonlítása. 4. Számos molekuláris rendszer nem adiabatikus tulajdonságait vizsgáltuk a nem adiabatikus csatolási mátrixok segítségével.
Results in English
1. Applying the chemical Hamiltonian approach a method has been developed to calculate the force constants and harmonical vibrational frequencies in molecules. This method has been used to study hydrogen-bonded molecular complexes. 2. Using the CHA framework electron correlation method has been developed and applied to study the electronic structure of different molecules. 3. New types of complex and imaginary absorbing potentials have been developed and compared. 4. The non-adiabatic behaviour of several molecular systems have been studied using the non-adiabatic coupling matrices.
Full text http://real.mtak.hu/431/
Decision
Yes





 

List of publications

  
S. Hu, G.J. Halász, Á. Vibók, A.M. Mebel and M. Baer: The curl-divergence equations for the electronic non-adiabatic coupling terms: study of the C2H molecule and The H2+H system, Chem. Phys. Lett. 2003. 367, 177-185., 2003
Á. Vibók, G.J. Halász, A.M. Mebel, S. Hu and M. Baer:: An analytic-numeric approach to calculate electronic non-adiabatic coupling terms: study of the C2H molecule and the H2+H system, Int. J. Quant. Chem. 2004. 99, 594-604., 2004
G.J. Halász, Á. Vibók, A.M. Mebel and M. Baer: A survey of ab-initio conical intersections for the H+H2 system, J. Chem. Phys., 2003. 118. 3052-3064., 2003
T. Vértesi, Á. Vibók, G.J. Halász, A. Yahalom, R. Englman and M. Baer: The electronic non-adiabatic coupling matrix: A numerical study of the curl equation and the Quantization Condition employing the Mathieu Equation, J. Phys. Chem., 2003. 107, 7189-7196., 2003
A. Bende, Á. Vibók, G.J. Halász and S. Suhai:: Ab initio study of the ammonia-ammonia dimer: BSSE-free structures and intermolecular harmonic vibrational frequencies, Int. J. Quant. Chem., 2004. 99, 585-593., 2004
M. Baer, Á. Vibók, G.J. Halász, D. J. Kouri:: The electronic non-adiabatic coupling terms: On the connection between molecular physics and field theory, Adv. in. Quant. Chem. 2003. 44, 104-118., 2003
Á. Vibók, G.J. Halász, T. Vértesi, S. Suhai, M. Baer and J.P. Toennies: Ab initio conical intersections for the Na+H2 system: A four-state study, J. Chem. Phys., 2003. 119, 6588-6596., 2003
T. Vértesi, Á. Vibók, G.J. Halász and M. Baer: On the peculiarities of the diabatic framework: New Insight, J. Chem. Phys., 2004. 120, 2565-2574., 2004
M. Baer, T. Vértesi, G.J. Halász, Á. Vibók and S. Suhai: On diabatization and the topological D-matrix: Theory and numerical studies of the H+H2 System and the C2H2 molecule, Faraday Discussion, 2004. 127, 127/19., 2004
T. Vértesi, Á. Vibók, G.J. Halász and M. Baer: Derivation of the electronic non-adiabatic coupling field in molecular systems: An algebraic-vectorial approach, J. Chem. Phys., 2004. 120, 8420-8424., 2004
Á. Vibók, T. Vértesi, E. Bene, G.J. Halász and M. Baer: An algebraic-vectorial approach to obtain molecular fields conical intersections: Numerical applications to H+H2 and Na+H2, J. Phys. Chem. A, 2004. 108, 8590-8598., 2004
A. Bende, Á. Vibók, G.J. Halász and S. Suhai: Theoretical study of the hydrogen bonds between acetylene and selected proton donor systems, Int. J. Quant. Chem. 2005. 101, 186-200., 2005
T. Vértesi, Á. Vibók, G.J. Halász and M. Baer: A field theoretical approach to calculate electronic Born-Oppenheimer coupling terms, J. Chem. Phys., 2004. 121. 4000-4013., 2004
Á. Vibók, G.J. Halász and M. Baer: Ab initio non-adiabatic coupling elements: the conical intersection between the three lower states of the H2O system, Chem. Phys. Lett., 2004. 399, 7-14., 2004
T. Vértesi, Á. Vibók, G.J. Halász and M. Baer: The Berry phase revisited: application to Born-Oppenheimer molecular systems, J. Phys. B: At. Mol. Opt. Phys., 2004. 37, 4603-4620., 2004
Á. Vibók, G.J. Halász and M. Baer: Assigning Sign to the electronic non-adiabatic coupling terms: The H2O system as a case study, J. Chem. Phys., 122, 134109, 2005, 2005
T. Vértesi, E. Bene, Á. Vibók, G.J. Halász and M. Baer: The N-state adiabatic-to-diabatic transformation angle: Theory and application, J. Chem. Phys., 2005, 109, 3476-3484, 2005, 2005
G.J. Halász, Á. Vibók, A.M. Mebel and M. Baer: Ab-initio non-adiabatic coupling elements: the conical intersection between the 2(2)A\' and the 3(2)A\' of the H+H2 system, Congress of the int. Soc. for Theo. Chem. Phys., (ICTCP), 9-16 July 2002, Marly-le-Roi, France, 2002
G.J. Halász, Á. Vibók and M. Baer: Quantization of the non-adiabatic coupling matrix: The H2+H system as a test case., MOLEC XIV. 31 Aug.-7. Sept., 2002, Istambul, Turkey., 2002
Á. Vibók, G.J. Halász, T. Vértesi and M. Baer: Ab-initio conical intersections for the Na+H2 system: A four-state study, Eighth European Workshop on Quantum Syste,s in Chemistry and Physics 2003. aug.30-sept.4., Hellas, 2003
Á. Vibók, G.J. Halász, T. Vértesi and M. Baer: Ab-initio conical intersections for the Na+H2 system: A four-state study, Eighth European Workshop on Quantum Syste,s in Chemistry and Physics 2003. aug.30-sept.4., Hellas, 2003
T. Vértesi, Á. Vibók, G.J. Halász and M. Baer: Solving curl-div equations for the field created by the NACTs, Faraday Discussion 127, Non-Adiabatic Effects in Chemical Dynamics, St Catherine\'s College, Oxford, UK 5-7 April 2004, 2004
Á. Vibók, G.J. Halász and M. Baer: Ab-initio conical intersections for the H2O and C2H2 systems, Faraday Discussion 127, Non-Adiabatic Effects in Chemical Dynamics, St Catherine\\\'s College, Oxford, UK 5-7 April 2004, 2004
Á. Vibók, G.J. Halász and M. Baer: Ab-initio non-adiabatic coupling elements: The conical intersection between the three lower states of the H2O system, MOLEC XV. 5-10. Sept., 2004, Amsterdam, Netherlands., 2004
G. J. Halász, Á. Vibók and M. Baer: Ab initio non-adiabatic coupling elements: Conical intersections of the C2H2 molecule, Chem. Phys. Lett., 413, 226-230, 2005, 2005
G. J. Halász, Á. Vibók, R. Baer and M. Baer: Renner-Teller nonadiabatic coupling terms: An ab initio study of the HNH molecule, J. Chem. Phys., 124, 081106, 2006., 2006
Á. Vibók, G. J. Halász, S. Suhai, D. K. Hoffman, D. J. Kouri and M. Baer: Two-state versus three-state quantization: An ab initio study of the three lower states of the N,H2 A' system, J. Chem. Phys., 124, 024312, 2006., 2006
G.J. Halász, Á. Vibók, A.M. Mebel and M. Baer: On the quantization of the electronic non-adiabatic coupling terms: The H+H2 system as a case study, Theory of Chemical Reaction Dynamics, 67-87, 2004, Kluwer Academic Publisher, 2004
G.J. Halász, Á. Vibók and M. Baer: Ab-initio non adiabatic coupling elements: conical intersection of the C2H2 molecule, Tenth Workshop European Quantum Systems in Chemistry and Physics, Carthage, 1-7 Sept. 2005,, 2005
Á. Vibók, G. J. Halász and M. Baer: Ab-initio non adiabatic coupling elements: the conical intersection between the three lower states of the H2O system, Tenth Workshop European Quantum Systems in Chemistry and Physics, Carthage, 1-7 Sept. 2005,, 2005
G. J. Halász, Á. Vibók, R. Baer and M. Baer: Renner-Teller nonadiabatic coupling terms: An ab initio study of the HNH molecule, XII. International Congress of Quantum Chemistry, Kyoto, Japan, 21-26 May. 2006, 2006
G. J. Halász, Á. Vibók, R. Baer and M. Baer: D matrix analysis of the Renner-Teller effect: An accurate three-state diabatization for NH2, J. Chem. Phys., 125, 1, 2006., 2006



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