Potential Energy Surfaces and Molecular Electronic Structure

The detailed study of molecular collision processes and molecular dynamics has been one of the most exciting areas of spectacular scientific progress in recent times. The interpretation and understanding of the vast body of detailed experimental results generated depends on the computation of the underlying potential energy surfaces. These must be generated by performing molecular electronic structure calculations. G.G. Balint-Kurti has developed new techniques for performing molecular electronic structure calculations (VB-SCF, Valence Electron Only) and performed many calculations of potential energy surfaces. Current interests in this field centers around the computation of curve crossing regions (conical intersections) in important chemical reactions and photodissociation processes, in the computation of low-lying excited electronic states and in the computation of "diabatic" surfaces.

References:

C. Wilson and G.G. Balint-Kurti, "A new pathway for the CH₃ + OH ® CH₂ + H₂O reaction on a triplet surface", J. Phys. Chem. A, 102, 1625-1632 (1998).

Michael R. Hand, Christopher F. Rodriquez, Ian H. Williams and G.G. Balint-Kurti, "Theoretical Estimation of the Activation Energy for the Reaction HO• + H₂O ® H₂O + •OH: Importance of Tunnelling", J. Phys. Chem. A, 102, 5958-5966 (1998).

L. Füsti-Molnàr, P. Szalay and G.G. Balint-Kurti "Photodissociation of HOBr I. Ab initio Potential Energy Surfaces for the three lowest electronic states and calculation of rotational-vibrational energy levels and wavefunctions", J. Chem. Phys., 110, 8448-8460 (1998) .

C. Wilson and G.G. Balint-Kurti, "A new pathway for the CH₃ + OH ® CH₂ + H₂O reaction on a triplet surface", J. Phys. Chem. A, 102, 1625-1632 (1998) .

P. Jimeno, M.D. Gray and G.G. Balint-Kurti “Ab initio potential energy surface for the ground (²A^') state of H + SiO and rotationally inelastic collision cross sections for circumstellar H + SiO collisions”, J. Chem. Phys., 111, 4966-4975, (1999).

A. Brown, P. Jimeno and G.G. Balint-Kurti “Ab initio potential energy surfaces for the 3 lowest singlet electronic states of N₂O.”, J. Phys. Chem.A, 103, 11089-11095 (1999).

Alex Brown and Gabriel G. Balint-Kurti “Spin-orbit branching in the photodissociation of HF and DF: I. A time-dependent wavepacket study for excitation from v = 0”, J. Chem. Phys., 113, 1870-1878 (2000).

Alexander P. Palov, Pedro Jimeno, Malcolm D. Gray, David Field and G.G. Balint-Kurti, “Vibrationally-rotationally inelastic cross sections for H + SiO collisions”, J. Chem. Phys., 116, 1388-1396 (2002).

P. A. Cook, P. Jimeno, M.N.R. Ashfold, G.G. Balint-Kurti and R.N. Dixon, “An ab initio study of the photodissociation of HN₃ molecules following excitation in the absorption system.”, Phys. Chem. Chem. Phys., 4, 1513-1521 (2002).

Jernej Stare and Gabriel G. Balint-Kurti, “The Fourier Grid Hamiltonian Method for solving the vibrational Schrödinger equation in internal coordinates: theory and test applications”, J. Phys., Chem. A, 107, 7204-7214 (2003).

J.P. Cole and G.G. Balint-Kurti, “A statistical, ab initio, quantum mechanical study of the photolysis and final state distributions of singlet ketene.”, J. Chem. Phys., 119, 6003-6016 (2003).

E. J. Feltham, R. H. Qadiri, E.E.H. Cottrill, P.A. Cook, J.P. Cole, G.G. Balint-Kurti and M.N.R. Ashfold, “Ketene photodissociation in the wavelength range 193-215 nm: The H atom production channel.”, J. Chem. Phys., 119, 6017-6031 (2003).

Khalil Ahmed, Gabriel G Balint-Kurti and Colin M. Western, “Ab Initio calculations and vibrational energy level fits for the lower singlet potential energy surfaces of C₃”,J. Chem. Phys., 121, 10041-10051 (2004).

Mohammad Noh Daud, Gabriel G. Balint-Kurti and Alex Brown, “Ab initio potential energy surfaces, total absorption cross sections and product quantum state distributions for the low-lying electronic states of N₂O”, J. Chem. Phys., 122, 054305 (2005)

Ezinvi Baloïtcha and Gabriel G. Balint-Kurti, “Theory of the Photodissociation of Ozone in the Hartley continuum; potential energy surfaces, conical intersections and photodissociation dynamics.”, J. Chem. Phys., 123, 014306 (2005).