Zlatko Bačić Professor of Chemistry B.S. University of Zagreb; Ph.D. University of Utah; Postdoc. Max-Planck-Institut für Strömungsforschung, Hebrew University of Jerusalem, University of Chicago, and Los Alamos National Laboratory Email: zlatko.bacic@nyu.edu Phone:  212-998-8435

Areas of Research/Interest: Theoretical and computational chemistry: vibration- rotation-tunneling spectroscopy of polyatomic floppy molecules, hydrogen-bonded clusters, and molecule-doped rare gas heteroclusters; proton transfer in hydrogen-bonded clusters; anharmonic vibrations of atoms and molecules adsorbed on solid surfaces.

Teaching and Research Interests

Select Publications:

M. Xu, F. Sebastianelli, B. R. Gibbons, Z. Bačić, R. Lawler, and N. J. Turro, Coupled translation-rotation eigenstates of  H₂ in C₆₀ and C₇₀ on the spectroscopically optimized interaction potential: Effects of cage anisotropy on the energy level structure and assignments, J. Chem. Phys. 130, 224306 (2009).

M. Xu, F. Sebastianelli, and Z. Bačić, Coupled translation-rotation eigenstates of H₂, HD, and D₂ in the large cage of structure II clathrate hydrate: Comparision with the small cage and rotational Raman spectroscopy, J. Phys. Chem. A 113, 7601 (2009).

B. R. Gibbons, M. Xu, and Z. Bačić, Quantum dynamics of the vibrations of helium bound to the nanosurface of a large planar organic molecule: Phthalocyanine-He van der Waals complex, J. Phys. Chem. A 113, 3789 (2009).

F. Sebastianelli, M. Xu, and Z. Bačić, Quantum dynamics of small H₂ and D₂ clusters in the large cage of structure II clathrate hydrate: Energetics, occupancy, and vibrationally averaged cluster structures, J. Chem. Phys. 129, 244706 (2008).

M. Xu, F. Sebastianelli, Z. Bačić, R. Lawler, and N. J. Turro, H_2, HD, and D₂ inside C₆₀: Coupled translation-rotation eigenstates of the endohedral molecules from quantum five-dimensional calculations, J. Chem. Phys. 129, 064313 (2008).

M. Xu, F. Sebastianelli, and Z. Bačić , Quantum dynamics of H₂, D₂, and HD in the small dodecahedral cage of clathrate hydrate: Evaluating H_2-water nanocage interaction potentials by comparison of theory with inelastic neutron scattering experiments, J. Chem. Phys. 128, 244715 (2008).

M. Xu, F. Sebastianelli, Z. Bačić, R. Lawler, and N. J. Turro, Quantum dynamics of coupled translational and rotational motions of H₂ inside C₆₀, J. Chem. Phys. 128, 011101 (2008).
M. Xu, F. Sebastianelli, and Z. Bačić, Hydrogen molecule in the small dodecahedral cage of a clathrate hydrate: Quantum translation-rotation dynamics at higher excitation energies, J. Phys. Chem. A 111, 12763 (2007).

F. Sebastianelli, M. Xu, D. K. Kanan, and Z. Bačić, One and two hydrogen molecules in the large cage of the structure II clathrate hydrate: Quantum translation-rotation dynamics close to the cage wall, J. Phys. Chem. A 111, 6115 (2007). 

M. Xu and Z. Bačić, Wave function delocalization and large-amplitude vibrations of helium on corrugated aromatic microsurfaces: tetracene·He and pentacene·He van der Waals complexes, J. Phys. Chem. A 111, 7653 (2007).

F. Sebastianelli, M. Xu, Y. S. Elmatad, J. W. Moskowitz, and Z. Bačić, Hydrogen molecules in the small dodecahedral cage of a clathrate hydrate: Quantum translation-rotation dynamics of the confined molecules, J. Phys. Chem. C 111, 2497 (2007).

M. Xu, Y. S. Elmatad, F. Sebastianelli, J. W. Moskowitz, and Z. Bačić, Hydrogen molecule in the small dodecahedral cage of a clathrate hydrate: Quantum five-dimensional calculations of the coupled translation-rotation eigenstates, J. Phys. Chem. B 110, 24806 (2006).

F. Sebastianelli, Y. S. Elmatad, H. Jiang and Z.Bačić, HF in clusters of molecular hydrogen: II. Quantum solvation by H₂ isotopomers, cluster rigidity, and comparison with CO-doped parahydrogen clusters, J. Chem. Phys. 125, 164313 (2006).

H. Jiang, A. Sarsa, G. Murdachaew, K. Szalewicz, and Z. Bačić, (HCl)₂ and (HF)₂ in small helium clusters: Quantum solvation of hydrogen-bonded dimers, J. Chem. Phys. 123, 224313 (2005).

H. Jiang, M. Xu, J. M. Hutson, and Z. Bačić, Ar_nHF van der Walls clusters revisited: II. Energetics and HF vibrational frequency shifts from diffusion Monte Carlo calculations on additive and nonadditive potential-energy surfaces for n = 1 - 12, J. Chem. Phys. 123, 054305 (2005).

H. Jiang and Z. Bačić, HF in clusters of molecular hydrogen: I. Size evolution of quantum solvation by parahydrogen molecules, J. Chem. Phys. 122, 244306 (2005).

G. Murdachaew, K. Szalewicz, H. Jiang, and Z. Bačić, Intermolecular potential energy surface and spectra of He-HCl with generalization to other rare gas-hydrogen halide complexes, J. Chem. Phys. 121, 11839-11855 (2004).

M. Xu, H. Jiang, and Z. Bačić, Ar_nHF van der Walls clusters revisited: I. New low-energy isomeric structures for n = 6 - 13, J. Chem. Phys. 121, 11045-11052 (2004).

J. Dai, Z. Bačić, X. Huang, S. Carter, and J. M. Bowman,A theoretical study of vibrational mode coupling in H₅O₂⁺ , J. Chem. Phys., 119, 6571-6580 (2003).

M. Xu, Z. Bačić, and J. M. Hutson, Clusters containing open-shell molecules: III. Quantum five-dimensional / two-surface bound-state calculations on ArOH Van der Waals clusters (X²Π, n = 4 to 15), J. Chem. Phys. 117, 4787-4799 (2002).

M. Xu, Z. Bačić, and J. M. Hutson, Clusters containing open-shell molecules: II. Equilibrium structures of Ar_nnOH Van der Waals clusters (X²Π, n = 1 to 15), J. Chem.Phys. 117, 4777-4786 (2002).

A. Sarsa, Z. Bačić, J. W. Moskowitz, and K. E. Schmidt, HF dimer in small heliumclusters: Interchange tunneling dynamics in a quantum environment, Phys. Rev. Lett. 88, 123401 (2002).

Z. Bačić, Reduced-dimensionality quantum bound state treatment of hydrogen-bondedclusters: torsional vibrational manifold of the water trimer, Comput. Phys. Commun.145, 184-193 (2002).

Xu, M.; Z. Bačić and J.M. Hutson, Clusters Containing Open-Shell Molecules: Minimum Energy Structures and Low-Lying Isomers of Ar_nCH(X²p), n=1 to 15, Faraday Discuss. 118, 405-417 (2001).

J.W. Moskowitz, Z. Bačić, A. Sarsa, and K.E. Schmidt, Relative stabilities of the two isomers of the methanol-water dimmer: The effects of the internal rotations of the hydroxyl and methyl groups of methanol, J. Chem. Phys. 114, 10294-10299 (2001).

Book: Bowman, J. M., and Z. Bačić, eds. Advances in Molecular Vibrations and Collision Dynamics, Vol. III (Greenwich, CT: Jai Press, 1998).

 

 

Fellowships/Honors: Elected Fellow of the American Physical Society (2009); Fulbright Scholar (2005-2006); NYU Presidential Fellowship (1992); Camille and Henry Dreyfus Foundation New Faculty Award (1988)