CURRENT INTERESTS AND PROJECTS

Application of ab initio quantum chemistry methods in the investigation of hydrogen bonded systems, construction of multidimensional potential energy surfaces for flexible molecular systems, grid representation of molecular Hamiltonian.

Development of quantum methods capable of quantitatively describing large amplitude (LAM) internal motion  in hydrogen transfer systems i.e. work on 

• Fourier grid Hamiltonian in internal coordinates 
• reaction surface method 
• generalized approximation to the reaction path method.

Symulation of the vibrational spectra of acetylacetone and the formic acid dimer . Calculation of the tunneling splitting in the ground and the vibrational excites states. 

PUBLICATIONS

1.     I. Matanović, N. Došlić, B. R. Johnson, "Generalized approximaton to the reaction path: The formic acid dimmer case", J. Chem. Phys.128 084103 (2008)

2.     I. Matanović, N. Došlić, O. Kuehn: " Ground and Asymmetric CO stretch Excited State Tunneling Splittings in the Formic Acid Dimer", J. Chem. Phys. 127 (2007), 014309(1-7)

3.     I. Matanović, N. Došlić: " Theoretical modeling of the formic acid dimer infrared spectrum: Shaping the O-H stretch band ", Chem. Phys. 338 (2007) 121-126

4.     I. Matanović, N. Došlić: "Anharmonic Vibrational Spectra of Acetylacetone", Int. J. Quant. Chem. 106 (2006) 1367-137

5.     G. Pavlović, V. Tralić-Kulenović, M. Vinković, D. Vikić-Topić, I. Matanović, Z. Popović: "Supramolecular amide and thioamide synthons in hydrogen bonding patterns of N-aryl-furamides and N-aryl-thiofuramides", Struct. Chem. 17 (2006) 275-285

6.     I. Matanović, N. Došlić: "Infrared Spectroscopy of the Intramolecular Hydrogen Bond in Acetylacetone: A Computational Approach", J. Phys. Chem. A 109 (2005) 4185-4194 

7.     I. Matanović, N. Došlić, Z. Mihalić: "Exploring the Potential Energy Surface for Proton Trasfer in Acetylacetone", Chem. Phys. 306 (2004) 201-207