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Details of project

  
Identifier
83583
Type NK
Principal investigator Császár, Attila Géza
Title in Hungarian A kvantumkémia negyedik korszaka
Title in English The fourth age of quantum chemistry
Keywords in Hungarian kvantumkémia, magmozgás számítás, számítógépes molekulaspektroszkópia, molekuladinamika, kvantumkinetika, aktív adatbázis
Keywords in English quantum chemistry, nuclear motion computations, computational molecular spectroscopy, molecular dynamics, quantum kinetics, active database
Discipline
Physical Chemistry and Theoretical Chemistry (Council of Physical Sciences)100 %
Ortelius classification: Quantum chemistry
Panel Chemistry 1
Department or equivalent Institute of Chemistry (Eötvös Loránd University)
Participants Czakó, Gábor
Czakó, Gábor
Czinki, Eszter
Furtenbacher, Tibor
Mátyus, Edit
Mátyus, Edit
Starting date 2011-07-01
Closing date 2016-07-31
Funding (in million HUF) 100.500
FTE (full time equivalent) 11.14
state closed project
Summary in Hungarian
A pályázat célja variációs alapú magmozgás számítási eljárásaink és programjaink továbbfejlesztése és kiterjesztése, új alapokon nyugvó kvantumkémiai megközelítések, valamint elméleti fejlesztések alkalmazása érdekes, eddig nem tárgyalható kémiai rendszerekre és problémákra. Magmozgás számítások Descartes koordináták és projekciós operátorok segítségével. Magmozgások adiabatikus és nem-adiabatikus megközelítésben. A szekvenciális összegzési technika alkalmazási lehetőségei, különös tekintettel a véges bázisú reprezentációra. Szimmetria és szerepe a magmozgás számításokban. Forgási mozgások és rezgési-forgási szintek intenzitásának számítása tetszőleges rendszerekre és gerjesztési energiákra, teljes illetve redukált dimenzióban. Rezonancia állapotok automatikus számítását lehetővé tevő protokoll kifejlesztése, majd alkalmazása a H3+ és a H2O molekulákra. A kvantum reakciókinetika számítási alapjainak megteremtése, kvantummechanikai reakciósebességi együtthatók számítása (kiemelten a H2 + H = H + H2 és CH4 + OH = CH3 + H2O, valamint az izotóphelyettesített származékok reakciójára). Kváziklasszikus reakciódinamikai számítások. Az alábbi kis rendszerek teljes spektroszkópiája (ab initio és MARVEL energiaszintek): H2O, NH3 és CH4, ugyanezen specieszekre vonallista készítése. Molekulaklaszterek (pl. víz dimer és trimer) spektroszkópiája. Új PES-ek meghatározása többatomos reakciókra és azok reakciódinamikai felhasználása. Az SN2 reakciók mechanizmusának részletes vizsgálata. Perturbációs alapon származtatott effektív spektroszkópiai (forgási és centrifugális torzulási) állandók és effektív, hőmérsékletfüggő molekulaszerkezetek variációs alapú számítása.
Summary
The goal of the proposal is the development and the extension of our variational nuclear motion protocols and codes and the application of the new quantum chemical approches and theoretical techniques to chemical systems and problems which could not be treated before or have general interest. Nuclear motion computations in Cartesian coordinates with the help of projection operators. Nuclear motions in adiabatic and nonadiabatic treatments. Exploration of the sequential summation technique, especially within the frame of the finite basis repreentation. The role of symmetry in nuclear motion computations. Computation of rotational motions anad rotational-vibrational energy levels for arbitrary systems and excitation energies, in full and reduced dimensional spaces. Development of a protocol allowing automatic computation of resonance states and its application to the molecules H3+ and H2O. Developing computational quantum reacion kinetics, determination of quantum mechanical reaction rate coefficients (with emphasis on the reactions H2 + H = H + H2 and CH4 + OH = CH3 + H2O, and their isotopically substituted analogs). Quasi-classical reaction dynamics computations. Complete spectroscopy of the following systems (ab initio and MARVEL energy levels): H2O, NH3, and CH4, determination of line-lists for these species. Spectroscopy of molecular clusters (e.g., water dimer and trimer). Determination of new PESs for polyatomic reactions and their utilization in reaction dynamics. Detailed investigation of the mechanicsm of SN2 reactions. Variational computation of effective spectroscopic (rotational and centrifugal distortion) contants of perturbational origin and temperature-dependent, effective molecular structures.




 

Final report

  
Results in Hungarian
A kvantumkémia, a molekulaspektroszkópia, a termokémia, valamint a szerkezetkutatás területén értünk el jelentős visszhangot kiváltó eredményeket. A többnyire a világ vezető folyóirataiban megjelent 71 közleményünkre közel 600 hivatkozás érkezett. Munkásságunk nyomán elfogadottá vált a „kvantumkémia negyedik korszaka” kifejezés. Új módszereket és numerikus algoritmusokat dolgoztunk ki molekuláris rendszerek számítógépes modellezésére, különös tekintettel a variációs alapú magmozgás számításokra. Több, az asztrokémia, a légkörkutatás, valamint az égési mechanizmusok kísérleti vizsgálata kapcsán kiemelt fontosságú molekula esetében határoztuk meg azok pontos rezgési-forgási energiaszintjeit. Fontos részleteket ismertünk fel a spektroszkópiai hálózatok elméletével kapcsolatban. Az általunk számított potenciális energia felületeket alkalmazó szimulációk alapján új kémiai jelenségeket ismertünk fel. Elemeztünk egzotikusnak tekintett kémiai jelenségeket, mint az alagúthatás és a rezgési-forgási rezonancia állapotok fellépte. Felfedeztük és kísérletileg elemeztük a dominó alagúthatást. Ajánlásokat fogalmaztunk meg az atom- és a molekulafizika számított eredményeinek bizonytalanság analízise, valamint molekulaspektroszkópiában a színképvonalak illesztése kapcsán. Nagypontosságú, szinte kizárólag saját adatokat tartalmazó adatbázist és információs rendszert hoztunk létre (http://ReSpecTh.hu) a reakciókinetikai, a spektroszkópiai, valamint a termokémiai modellezés támogatására.
Results in English
We achieved results met with a warm response in the fields of quantum chemistry, molecular spectroscopy, thermochemistry, and structure determination. The 71 publications placed mostly in leading international scientific journals attracted close to 600 citations. Based on our work the expression ”the fourth age of quantum chemistry” became a well-established scientific term. We developed new methods and algorithms for the numerical simulation of molecular systems, with special emphasis on variational nuclear motion computations. We determined accurate, experimental rotational-vibrational energy levels for a number of molecules of importance in astrochemistry, atmospheric studies, and combustion mechanisms. We discovered important details about spectroscopic networks of molecules. Based on simulations employing potential energy surfaces developed by us we identified new chemical phenomena. We analyzed in detail chemical phenomena considered to be exotic, like tunneling and rotational-vibrational resonances. We discovered and analyzed experimentally the domino tunneling. We advanced recommendations for the uncertainty analysis of computed data in atomic and molecular physics and during the fitting of high-resolution spectral lines. We developed an extensive information system (http://ReSpecTh.hu) containing highly accurate data, mostly obtained by us in the fields of reaction kinetics, spectroscopy, and thermochemistry, in order to support modelling studies.
Full text https://www.otka-palyazat.hu/download.php?type=zarobeszamolo&projektid=83583
Decision
Yes





 

List of publications

  
J. Tennyson, P. F. Bernath, L. R. Brown, A. Campargue, A. G. Császár, L. Daumont, R. R. Gamache, J. T. Hodges, O. V. Naumenko, O. L. Polyansky, L. S. Rothman, A. C. Vandaele, N. F. Zobov, N. Dénes, A. Z. Fazliev, T. Furtenbacher, I. E. Gordon, S.-M. Hu, T. Szidarovszky, and I. A. Vasilenko: IUPAC Critical Evaluation of the Rotational-Vibrational Spectra of Water Vapor. Part IV. Energy Levels and Transition Wavenumbers for D216O, D217O, and D218O, J. Quant. Spectr. Rad. Transfer 142, 93-108, 2014
C. Fábri, T. Furtenbacher, and A. G. Császár: A hybrid variational-perturbational nuclear motion algorithm, Mol. Phys. 118(18), 2462-2467, 2014
T. Szidarovszky and A. G. Császár: Grid-based Empirical Improvement of Molecular Potential Energy Surfaces, J. Phys. Chem. A 118, 6256-6265, 2014
T. Softley, A. G. Császár, P. De Natale, M. Herman, and M. Quack: Special Issue: 23rd Colloquium on High Resolution Molecular Spectroscopy, Mol. Phys. 118(18), 2373, 2014
C. Fábri, T. Furtenbacher, and A. G. Császár: A hybrid variational-perturbational nuclear motion algorithm, Mol. Phys. 118(18), 2462-2467, 2014
E. Mátyus, T. Szidarovszky, and A. G. Császár: Modelling Non-Adiabatic Effects in H3+: Solution of the Rovibrational Schrödinger Equation with Motion-Dependent Masses and Mass Surfaces, J. Chem. Phys. 114, 154111, 2014
J. Tennyson, P. F. Bernath, A. Campargue, A. G. Császár, L. Daumont, R. R. Gamache, J. T. Hodges, D. Lisak, O. V. Naumenko, L. S. Rothman, H. Tran, N. F. Zobov, J. Buldyreva, C. D. Boone, M. D. De Vizia, L. Gianfrani, J.-M. Hartmann, R. McPheat, D. Weidmann, J. Murray, N. H. Ngo, and O. L. Polyansky: Recommended Isolated-Line Profile for Representing High-Resolution Spectroscopic Transitions (IUPAC Technical Report), Pure Appl. Chem. 86, 1931-1943, 2014
G. Czakó, A. G. Császár, and H. F. Schaefer: Surprising Quenching of the Spin-Orbit Interaction Significantly Diminishes H2O…X [X = F, Cl, Br, I] Dissociation Energies, . Phys. Chem. A (David R. Yarkony Festschrift) 118, 11956-11961, 2014
T. Szidarovszky and A. G. Császár: Toward Accurate Thermochemistry of the 24MgH, 25MgH, and 26MgH Molecules at Elevated Temperatures: Corrections Due to Unbound States, J. Chem. Phys. 142, 014103, 2015
A. G. Császár, J. Demaison, and H. D. Rudolph: Equilibrium Structures of Three-, Four-, Five-, Six-, and Seven-Membered Unsaturated N-containing Heterocycles, J. Phys. Chem. A (Special Issue on the 25th Austin Symposium on Molecular Structure and Dynamics) 119, 1731-1746, 2015
A. R. Al Derzi, T. Furtenbacher, J. Tennyson, S. N. Yurchenko, and A. G. Császár: MARVEL Analysis of the Measured High-Resolution Spectra of 14NH3, J. Quant. Spectrosc. Rad. Transfer 116, 117-130, 2015
P. R. Schreiner, J. P. Wagner, H. P. Reisenauer, D. Gerbig, D. Ley, J. Sarka, A. G. Császár, A. Vaughn, and W. D. Allen: Domino Tunneling, J. Am. Chem. Soc. 137, 7828-7834, 2015
A. K. Samanta, G. Czakó, Y. Wang, J. S. Mancini, J. M. Bowman, and H. Reisler: Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in small water and HCl clusters, Acc. Chem. Res. 47, 2700, 2014
R. Liu, F. Wang, B. Jiang, G. Czakó, M. Yang, K. Liu, and H. Guo: Rotational mode specificity in the Cl + CHD3 --> HCl + CD3 reaction, J. Chem. Phys. 141, 074310, 2014
G. Czakó: Quasiclassical trajectory study of the rotational mode specificity in the O(3P) + CHD3(v1=0,1, JK) __> OH + CD3 reactions, J. Phys. Chem. A, 2014
I. Szabó and G. Czakó: Revealing a double-inversion mechanism for the F- + CH3Cl SN2 reaction, Nat. Commun. 6, 5972, 2015
B. Zhang, K. Liu, and G. Czakó: Correlated dynamics of the O(3P) + CHD3(v = 0) reaction: A joint crossed-beam and quasiclassical trajectory study, J. Phys. Chem. A, 2015
H. Wang, Y. Qiu, G. Czakó, and H. F. Schaefer III: Pathways for the OH + Cl2 --> HOCl + Cl and HOCl + Cl --> HCl + ClO reactions, J. Phys. Chem. A, 2015
J. Tennyson and A. G. Császár: Spectroscopy of Water, Chem. Int., 2015
J. Sarka, C. Fábri, T. Szidarovszky, A. G. Császár, Z. Lin, and A. B. McCoy: Modelling Rotations, Vibrations, and Rovibrational Couplings in Astructural Molecules – A Case Study Based on the H5+ Molecular Ion, Mol. Phys., 2015
A. G. Császár and T. Furtenbacher: Zero-Cost Estimation of Zero-Point Energies, J. Phys. Chem. A, 2015
A. G. Császár and T. Furtenbacher: Promoting and Inhibiting Tunneling via Nuclear Motions, Phys. Chem. Chem. Phys., 2016
P. Árendás, T. Furtenbacher, and A. G. Császár: On Spectra of Spectra, J. Math. Chem., 2016
A. G. Császár, G. Chambaud, R. Linguerri, and M. Hochlaf: Les mouvements des molécules: des outils en développement pour explorer la matière, Act. Chim. J., 2016
J. Sarka and A. G. Császár: Interpretation of the Vibrational Energy Level Structure of the Astructural Molecular Ion H5+ and All of Its Deuterated Isotopomers, J. Chem. Phys., 2016
Y. Ajali, T. Trabelsi, O. Denis-Alpiraz, T. Stoecklin, A. G. Császár, M. Mogren Al-Mogren, J. S. Francisco, and M. Hochlaf: Vibrational Memory in Quantum Localized States, Phys. Rev. A, 2016
T. Furtenbacher, I. Szabó, A. G. Császár, P. F. Bernath, S. N. Yurchenko, and J. Tennyson: Experimental Energy Levels and the Related High-Temperature Partition Function of the 12C2 Molecule, Astrophys. J. Suppl., 2016
J. Sarka, D. Lauvergnat, V. Brites, A. G. Császár, and C. Léonard: Rovibrational Energy Levels of the F-(H2O) and F-(D2O) Complexes, Phys. Chem. Chem. Phys., 2016
H. Chung, B. J. Braams, K. Bartschat, A. G. Császár, G. W. F. Drake, T. Kirchner, V. Kokoouline, and J. Tennyson: Uncertainty Estimates for Theoretical Atomic and Molecular Data, J. Phys. D, 2016
J. Sarka, A. G. Császár, S. C. Althorpe, D. J. Wales, and E. Mátyus: Rovibrational Transitions of the Methane-Water Dimer from Intermolecular Quantum Dynamical Computations, Phys. Chem. Chem. Phys., 2016
A. G. Császár, T. Furtenbacher, and P. Árendás: Small Molecules – Big Data, J. Phys. Chem. A, 2016
T. Furtenbacher, A. G. Császár, T. Szidarovszky, J. Hruby, O. L. Polyansky, and J. Tennyson: Definitive High-Temperature Ideal-Gas Thermochemical Functions of the H216O Molecule, J. Phys. Chem. Ref. Data, 2016
D. Papp, T. Szidarovszky, J. Sarka, E. Mátyus, A. G. Császár, M. Hochlaf, and T. Stoecklin: Bound and Unbound Rovibrational States of the Ar-NO+ Complex from Variational and Scattering Computations, J. Chem. Phys., 2016
O. L. Polyansky, A. Alijah, N. F. Zobov, I. I. Mizus, R. I. Ovsyannikov, J. Tennyson, L. Lodi, T. Szidarovszky, and A. G. Császár: Spectroscopy of H3+ Based on a New High Accuracy Global Potential Energy Surfac, Phil. Trans. R. Soc. A 370, 5013-5027, 2012
A. G. Császár, G. Czakó, T. Furtenbacher, E. Mátyus, C. Fábri, T. Szidarovszky, I. Szabó, and J. Sarka: Molecular Structure and Dynamics, Magy. Kém. Foly. 118(2-4), 181-189, 2012
J. Tennyson, P. F. Bernath, L. R. Brown, A. Campargue, A. G. Császár, L. Daumont, R. R. Gamache, J. T. Hodges, O. V. Naumenko, O. L. Polyansky, L. S. Rothman, A. C. Vandaele, N. F. Zobov, A. R. Al Derzi, C. Fábri, A. Z. Fazliev, T. Furtenbacher, I. F. Gordon, L. Lodi, and I. I. Mizus: IUPAC Critical Evaluation of the Rotational-Vibrational Spectra of Water Vapor. Part III. Energy Levels and Transition Wavenumbers for H216O, J. Quant. Spectr. Rad. Transfer 117, 29-58, 2013
T. Furtenbacher, T. Szidarovszky, C. Fábri, and A. G. Császár: MARVEL Analysis of the Rotational-Vibrational States of the Molecular Ions H2D+ and D2H+, Phys. Chem. Chem. Phys. (Themed Issue on Spectroscopy and Dynamics of Medium-Sized Molecules and Clusters) 15, 10181-10193, 2013
L. C. Ch’ng, A. K. Samanta, G. Czakó, J. M. Bowman, and H. Reisle: Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in the water dimer, J. Am. Chem. Soc. 134, 15430, 2012
Z. Zhang, Y. Zhou, D. H. Zhang, G. Czakó, and J. M. Bowman: Theoretical study of the validity of the Polanyi rules for the late-barrier Cl + CHD3 reaction, J. Phys. Chem. Lett. 3, 3416, 2012
R. Liu, M. Yang, G. Czakó, J. M. Bowman, J. Li, and H. Guo: Mode selectivity for a "central" barrier reaction: Eight-dimensional quantum studies of the O(3P) + CH4 → OH + CH3 reaction on an ab initio potential energy surface, J. Phys. Chem. Lett. 3, 3776, 2012
C. Fábri, A. G. Császár, and G. Czakó: Reduced-Dimensional Quantum Computations for the Rotational-Vibrational Dynamics of F--CH4 and F--CH2D2, J. Phys. Chem. A (Joel Bowman Festschrift), 2013
C. Fábri, E. Mátyus, and A. G. Császár: Numerically Constructed Internal-Coordinate Hamiltonian with Eckart Embedding and Its Application for the Inversion Tunnelling of Ammonia, Spectrochim. Acta A, 2013
J. Demaison, H.-D. Rudolph, and A. G. Császár: Deformation of the Benzene Ring upon Fluorination: Equilibrium Structures of All Fluorobenzenes, Mol. Phys. (Special Issue Celebrating Trygve Helgaker’s 60th Birthday and Scientific Achievements), 2013
T. Szidarovszky and A. G. Császár: Low-Lying Quasibound Rovibrational States of H216O, Mol. Phys.(Martin Quack Special Issue), 2013
J. Tennyson, P. F. Bernath, L. R. Brown, A. Campargue, A. G. Császár, L. Daumont, R. R. Gamache, J. T. Hodges, O. V. Naumenko, O. L. Polyansky, L. S. Rothman, A. C. Vandaele, and N. F. Zobov: A Database of Water Transitions from Experiment and Theory, Pure Appl. Chem., 2013
G. Czakó: Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Br(2P, 2P3/2) + CH4 __> HBr + CH3 reaction, J. Chem. Phys. 138, 134301, 2013
D. Y. Wang and G. Czakó: Quantum dynamics study of the F + CH4 = HF + CH3 reaction on an ab initio potential energy surface, J. Phys. Chem. A, 2013
G. Czakó, R. Liu, M. Yang, J. M. Bowman, and H. Guo: Quasiclassical trajectory studies of the O(3P) + CX4(vk=0,1) → OX(v) + CX3(n1n2n3n4) [X = H and D] reactions on an ab initio potential energy surface, J. Phys. Chem. A, 2013
C. Fábri, E. Mátyus, T. Furtenbacher, B. Mihály, T. Zoltáni, L. Nemes, and A. G. Császár: Variational Quantum Mechanical and Active Database Approaches to the Rotational-Vibrational Spectroscopy of Ketene, J. Chem. Phys. 135, 094307, 2011
J. Demaison, A. G. Császár, L. D. Margulès, and H. D. Rudolph: Equilibrium Structures of Heterocyclic Molecules with Large Principal Axis Rotations upon Isotopic Substitution, J. Phys. Chem. A, 115, 14078–14091, 2011
A. G. Császár, C. Fábri, T. Szidarovszky, E. Mátyus, T. Furtenbacher, and G. Czakó: Fourth Age of Quantum Chemistry: Molecules in Motion, Phys. Chem. Chem. Phys. 14(3), 1085-1106, 2012
D. Barna, B. Nagy, J. Csontos, A. G. Császár, and G. Tasi: Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers, J. Chem. Theory Comp. 8, 479-486, 2012
I. Szabó, C. Fábri, G. Czakó, E. Mátyus, and A. G. Császár: Temperature-Dependent, Effective Structures of the 14NH3 and 14ND3 Molecules, J. Phys. Chem. A 116(17), 4356-4362, 2012
T. Szidarovszky, C. Fábri, and A. G. Császár: The Role of Axis Embedding on Rigid Rotor Decomposition (RRD) Analysis of Variational Rovibrational Wave Functions, J. Chem. Phys. 136, 174112, 2012
M. Pavanello, L. Adamowicz, A. Alijah, N. F. Zobov, I. I. Mizus, O. L. Polyansky, J. Tennyson, T. Szidarovszky, A. G. Császár: Calibration-quality adiabatic potential energy surfaces for H3+ and isotopologues, J. Chem. Phys. 136, 184303, 2012
J. Demaison and A. G. Császár: Equilibrium CO Bond Lengths, J. Mol. Struct. (Jaan Laane Special Issue) 1023, 7-14, 2012
J. Tennyson, P. F. Bernath, L. R. Brown, A. Campargue, A. G. Császár, L. Daumont, R. R. Gamache, J. T. Hodges, O. V. Naumenko, O. L. Polyansky, L. S. Rothman, A. C. Vandaele, N. F. Zobov, A. R. Al Derzi, C. Fábri, A. Z. Fazliev, T. Furtenbacher, I. F. Gordon, L. Lodi, and I. I. Mizus: IUPAC Critical Evaluation of the Rotational-Vibrational Spectra of Water Vapor. Part III. Energy Levels and Transition Wavenumbers for H216O, J. Quant. Spectr. Rad. Transfer 117, 29-58, 2013
T. Furtenbacher, T. Szidarovszky, C. Fábri, and A. G. Császár: MARVEL Analysis of the Rotational-Vibrational States of the Molecular Ions H2D+ and D2H+, Phys. Chem. Chem. Phys. (Themed Issue on Spectroscopy and Dynamics of Medium-Sized Molecules and Clusters) 15, 10181-10193, 2013
L. C. Ch’ng, A. K. Samanta, G. Czakó, J. M. Bowman, and H. Reisle: Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in the water dimer, J. Am. Chem. Soc. 134, 15430, 2012
C. Fábri, A. G. Császár, and G. Czakó: Reduced-Dimensional Quantum Computations for the Rotational-Vibrational Dynamics of F--CH4 and F--CH2D2, J. Phys. Chem. A (Joel Bowman Festschrift) 117, 6975-6983, 2013
C. Fábri, E. Mátyus, and A. G. Császár: Numerically Constructed Internal-Coordinate Hamiltonian with Eckart Embedding and Its Application for the Inversion Tunnelling of Ammonia, Spectrochim. Acta A 119, 84-89, 2014
J. Demaison, H.-D. Rudolph, and A. G. Császár: Deformation of the Benzene Ring upon Fluorination: Equilibrium Structures of All Fluorobenzenes, Mol. Phys. (Special Issue Celebrating Trygve Helgaker’s 60th Birthday and Scientific Achievements) 111, 1539-1562, 2013
T. Szidarovszky and A. G. Császár: Low-Lying Quasibound Rovibrational States of H216O, Mol. Phys.(Martin Quack Special Issue) 111, 2131-2146, 2013
J. Tennyson, P. F. Bernath, L. R. Brown, A. Campargue, A. G. Császár, L. Daumont, R. R. Gamache, J. T. Hodges, O. V. Naumenko, O. L. Polyansky, L. S. Rothman, A. C. Vandaele, and N. F. Zobov: A Database of Water Transitions from Experiment and Theory, Pure Appl. Chem. 86, 71-83, 2014
D. Y. Wang and G. Czakó: Quantum dynamics study of the F + CH4 = HF + CH3 reaction on an ab initio potential energy surface, J. Phys. Chem. A 117, 7124, 2013
G. Czakó, R. Liu, M. Yang, J. M. Bowman, and H. Guo: Quasiclassical trajectory studies of the O(3P) + CX4(vk=0,1) → OX(v) + CX3(n1n2n3n4) [X = H and D] reactions on an ab initio potential energy surface, J. Phys. Chem. A 117, 6409, 2013
C. Fábri, J. Sarka, and A. G. Császár: Communication: Rigidity of the Molecular Ion H5+, J. Chem. Phys. 140, 051101, 2014
T. Furtenbacher, P. Árendás, G. Mellau, and A. G. Császár: Simple Molecules as Complex Systems, Sci. Rep. 4, 4654, 2014
J. Tennyson, P. F. Bernath, L. R. Brown, A. Campargue, A. G. Császár, L. Daumont, R. R. Gamache, J. T. Hodges, O. V. Naumenko, O. L. Polyansky, L. S. Rothman, A. C. Vandaele, N. F. Zobov, N. Dénes, A. Z. Fazliev, T. Furtenbacher, I. E. Gordon, S.-M. Hu, T. Szidarovszky, and I. A. Vasilenko: IUPAC Critical Evaluation of the Rotational-Vibrational Spectra of Water Vapor. Part IV. Energy Levels and Transition Wavenumbers for D216O, D217O, and D218O, J. Quant. Spectr. Rad. Transfer 142, 93-108., 2014
C. Fábri, T. Furtenbacher, and A. G. Császár: A hybrid variational-perturbational nuclear motion algorithm, Mol. Phys., 2014
I. Szabó, A. G. Császár, and G. Czakó: Dynamics of the F- + CH3Cl -> Cl- + CH3F SN2 Reaction on a Chemically Accurate Potential Energy Surface, Chem. Sci. 4, 4362-4370, 2013
H. D. Rudolph, J. Demaison, and A. G. Császár: Accurate Determination of the Deformation of the Benzene Ring upon Substitution: Equilibrium Structures of Benzonitrile and Phenylacetylene, J. Phys. Chem. A 117, 12969-12982, 2013
T. Furtenbacher, T. Szidarovszky, E. Mátyus, C. Fábri, and A. G. Császár: Analysis of the Rotational-Vibrational States of the Molecular Ion H3+, J. Chem. Theory Comput. 9, 5471-5478, 2013
J. Demaison, A. G. Császár, P. Groner, H. D. Rudolph, and N. C. Craig: Semiexperimental Equilibrium Structures of cis,cis- and trans,trans-1,4-Difluorobutadiene by the Mixed Estimation Method and Definitive Relative Energies of the Isomers, J. Phys. Chem. A 117(49), 13166-13175, 2013
G. Czakó: Communication: Direct comparison between theory and experiment for correlated angular and product-state distributions of the ground-state and stretching-excited O(3P) + C, J. Chem. Phys. 140, 231102, 2014
G. Czakó and J. M. Bowman: Reaction dynamics of methane with F, O, Cl, and Br on ab initio potential energy surfaces, J. Phys. Chem. A 118, 2839, 2014
G. Czakó, I. Szabó, and H. Telekes: On the choice of the ab initio level of theory for potential energy surface developments, J. Phys. Chem. A 118, 646, 2014
E. Mátyus: On the Calculation of Resonances in Pre-Born–Oppenheimer Molecular Structure Theory, J. Phys. Chem. A 117, 7195, 2013
C. Fábri, E. Mátyus, T. Furtenbacher, B. Mihály, T. Zoltáni, L. Nemes, and A. G. Császár: Variational Quantum Mechanical and Active Database Approaches to the Rotational-Vibrational Spectroscopy of Ketene, J. Chem. Phys. 135, 094307, 2011
J. Demaison, A. G. Császár, L. D. Margulès, and H. D. Rudolph: Equilibrium Structures of Heterocyclic Molecules with Large Principal Axis Rotations upon Isotopic Substitution, J. Phys. Chem. A, 115, 14078–14091, 2011
A. G. Császár, C. Fábri, T. Szidarovszky, E. Mátyus, T. Furtenbacher, and G. Czakó: Fourth Age of Quantum Chemistry: Molecules in Motion, Phys. Chem. Chem. Phys. 14(3), 1085-1106, 2012
T. Furtenbacher and A. G. Császár: The role of intensities in determining characteristics of spectroscopic networks, J. Mol. Struct. (Boris Galabov Special Issue) 1009, 123-129, 2012
D. Barna, B. Nagy, J. Csontos, A. G. Császár, and G. Tasi: Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers, J. Chem. Theory Comp. 8, 479-486, 2012
I. Szabó, C. Fábri, G. Czakó, E. Mátyus, and A. G. Császár: Temperature-Dependent, Effective Structures of the 14NH3 and 14ND3 Molecules, J. Phys. Chem. A 116(17), 4356-4362, 2012
T. Szidarovszky, C. Fábri, and A. G. Császár: The Role of Axis Embedding on Rigid Rotor Decomposition (RRD) Analysis of Variational Rovibrational Wave Functions, J. Chem. Phys. 136, 174112, 2012
T. Furtenbacher and A. G. Császár: MARVEL: Measured Active Rotational-Vibrational Energy Levels. II. Algorithmic Improvements, J. Quant. Spectr. Rad. Transfer (Flaud, Camy-Peyret, Barbe Special Issue) 113, 929-935, 2012
M. Pavanello, L. Adamowicz, A. Alijah, N. F. Zobov, I. I. Mizus, O. L. Polyansky, J. Tennyson, T. Szidarovszky, A. G. Császár: Calibration-quality adiabatic potential energy surfaces for H3+ and isotopologues, J. Chem. Phys. 136, 184303, 2012
J. Demaison and A. G. Császár: Equilibrium CO Bond Lengths, J. Mol. Struct. (Jaan Laane Special Issue) 1023, 7-14, 2012
L. C. Ch'ng, A. K. Samanta, G. Czakó, J. M. Bowman, and H. Reisler: Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in the water dimer, J. Am. Chem. Soc. 134, 15430, 2012
G. Czakó: Gaussian binning of the vibrational distributions for the Cl + CH4(v4/2=0,1) __> H + CH3Cl(n1n2n3n4n5n6) reactions, J. Phys. Chem. A 116, 7467, 2012
G. Czakó and J. M. Bowman: Dynamics of the O(3P) + CHD3(vCH= 0, 1) reactions on an accurate ab initio potential energy surface, Proc. Natl. Acad. Sci. U.S.A. 109, 7997, 2012




 

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2016-02-15 09:14:12
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2014-07-28 11:31:58
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