Pongor, Gábor

Address

Born 1946

1969 M. Sc., Technical University of Budapest

1975 Dr. Techn. Univ., Technical University of Budapest

1984 Senior Research Fellow, Eötvös Loránd University, Budapest

1995 Ph. D., Eötvös Loránd University, Budapest

1995- Research Associate Professor, Eötvös Loránd University, Budapest

Research interest:

Theoretical chemistry; quantum chemistry; ab initio, density functional and semiempirical methods; determination of molecular structures; vibrational spectroscopy; potential energy hypersurfaces of molecules; interpretation of mass spectrometric fragmentation by quantum chemical methods

Selected papers

G. Pongor: On the application of Saunders' level shifting technique to CNDO/2 calculations; Chemical Physics Letters 24, 603 (1974)

P. Pulay, G. Fogarasi, G. Pongor, J.E. Boggs and A. Vargha: Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (SQM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylener; J. Am. Chem. Soc., 105, 7037 (1983)

G. Pongor, P. Pulay, G. Fogarasi and J.E. Boggs: Theoretical prediction of vibrational spectra. I. The in-plane forve field and vibrational spectra of pyridine; J. Am. Chem. Soc. 106, 2765 (1984)

G. Pongor, G. Fogarasi, J.E. Boggs and P. Pulay: Theoretical prediction of vibrational spectra: The out-of-plane force field and vibrational spectra of pyridine; J. Molec. Spectrosc. 114, 445 (1985)

V.I. Pupyshev, Yu.N. Panchenko, C.W. Bock and G. Pongor: Harmonic force field: An approximate relationship between the exact nonrelativistic and the Hartree-Fock limit values of the force constants; J. Chem. Phys. 94, 1247 (1991)

G. Pongor, G. Fogarasi, I. Magdó, J.E. Boggs, G. Keresztury and I. Ignatyev: Theoretical prediction of vibrational spectra. The a priori scaled quantum mechanical (SQM) force field and vibrational spectra of pyrimidine; Spectrochim. Acta 48A, 111 (1992)

A.R. Bérces, P.G. Szalay, I. Magdó, G. Fogarasi and G. Pongor: A priori results for molecular geometry, scaled quantum mechanical (SQM) force field, and vibrational spectra of pyridazine; J. Phys.Chem. 97, 1356 (1993)

I. Magdó, G. Pongor and G. Fogarasi: The reliability of scaled quantum mechanical (SQM) force fields at the MINDO/3 level as studied on nitrogen-heteroaromatics; J. Mol. Struct. (THEOCHEM) 303, 243 (1994)

R. Hargitai, P.G. Szalay, G. Pongor and G. Fogarasi: Scaled quantum mechanical (SQM) force field and vibrational assignment for styrene; J. Mol. Struct. (THEOCHEM) 306, 293 (1994)

A. Kovács, K.B. Borisenko and G. Pongor: Investigation of the density functional theory (DFT)-derived scaled quantum mechanical (SQM) force field method for a weakly bonded system: A priori SQM DFT-derived force field and vibrational spectra for N2O4; J. Phys. Chem. 000, 0000 (submitted)