Theoretical Chemistry Group II

Department of Chemical Sciences, University of Trieste,
Dipartimento di Scienze Chimiche, Università degli Studi di Trieste,

Via Licio Giorgieri 1, I-34127, Trieste, Italy

Prof. Naseem Rahman
Telephone: +39 040 558 3995
Room 494, Building C11
E-mail: rahman@univ.trieste.it

Dr. Sonia Coriani
Telephone: +39 040 558 3952. Fax: +39 040 558 3903
Room 465A, Building C11
E-mail: coriani@univ.trieste.it; coriani@dsch.univ.trieste.it

Dr. Domenico Marchesan
Telephone: +39 040 558 3995. Fax: +39 040 558 3903
Room 494, Building C11
E-mail: marchesa@univ.trieste.it

Research interests:

Atomic and molecular processes induced with strong lasers;
Stochastic processes;
Theory of complex systems including biological and chemical systems;
Applications of chaos theory including discrete mapping and non-equilibrium statistical processes to intramolecular dynamics;
Development and application of methods for the ab initio determination of molecular properties.

List of publications (2000-2002)

G. Capecchi, D. De Fazio, G. Grossi, L. Peroncelli, N. Rahman.
``Dynamics on reactive potential energy surfaces: hyperspherical view and signatures of 'quantum chaos' ''
Mol. Phys. 99 (2001) 443-453

D. Marchesan, G. Moruzzi, N. Rahman.
``Signature of quantum chaos in methanol and its isotopomers''
Submitted to Phys. Rev. Lett.

S. Coriani, C. Hättig, P. Jørgensen, T. Helgaker.
``Gauge-origin independent magneto-optical activity within coupled cluster response theory''
J. Chem. Phys. 113 (2000) 3561-3572

A. Rizzo, S. Coriani, A. Halkier, C. Hättig.
``On the electric-field-gradient-induced birefringence of a polar molecule: CO''
J. Chem. Phys. 113 (2000) 3077-3087

S. Coriani, A. Halkier, P. Jørgensen, A. Rizzo, J. Gauss, and O. Christiansen.
``Coupled Cluster investigation of Sternheimer shieldings and nuclear electric field gradient polarizabilities'',
J. Chem. Phys. 113 (2000) 1688-1697

S. Coriani, A. Halkier, A. Rizzo, and K. Ruud.
``On the molecular electric quadrupole moment and electric-field-gradient-induced birefringence of CO₂ and CS₂'',
Chem. Phys. Lett. 326 (2000) 269-276

S. Coriani, P. Jørgensen, O. Christiansen and J. Gauss.
``Triple excitation effects in coupled cluster calculations of Verdet constants'',
Chem. Phys. Lett. 330 (2000) 463-470

S. Coriani.
``Ab initio determination of molecular properties''.
Ph.D. Thesis. Aarhus University. July 2000

S. Coriani, A. Halkier, A. Rizzo.
``The electric-field-gradient-induced birefringence and the determination of molecular quadrupole moments''.
Recent Res. Devel. Chem. Physics, Ed. G. Pandalai, Transworld Scientific, Trivandrum, Kerala, India, Vol. 2 (2001) Page No: 1-21.

D. Jonsson, P. Norman, H. Aagren, A. Rizzo, S. Coriani, K. Ruud.
``The Cotton-Mouton effect of gaseous CO₂, N₂O, OCS and CS₂. A Cubic Response MCSCF study''.
J. Chem. Phys. 114 (2001) 8372-8381.

A. Halkier, S. Coriani.
``State-of-the-art ab initio calculations of the molecular electric quadrupole moments of hydrogen fluoride''.
Chem. Phys. Lett. 346 (2001) 329-333.

A. Rizzo, S. Coriani, B. Fernandez, O. Christiansen.
``A coupled cluster response study of the electric dipole polarizability and first and second hyperpolarizabilities of HCl''.
Phys. Chem. Chem. Phys. 4 (2002) 2884-2890.

M. Pecul, S. Coriani.
``The effect of triple excitations in coupled cluster calculations of Raman scattering cross sections''.
Chem. Phys. Lett. 355 (2002) 327-338.

S. Coriani, M. Pecul, A. Rizzo, P. Jørgensen, M. Jaszunski.
``Ab initio study of magnetochiral birefringence''.
J. Chem. Phys., 117 (2002) 6417-6428.

K. Hald, A. Halkier, P. Jørgensen, S. Coriani.
``Orbital nonrelaxed coupled cluster singles and doubles with perturbative triples corrections calculations of first-order one-electron properties''.
J. Chem. Phys., 117 (2002) 9983-9990

K. Hald, A. Halkier, P. Jørgensen, S. Coriani, C. Hättig, T. Helgaker.
``A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients''.
J. Chem. Phys., in press.

D. Marchesan, S. Coriani, A. Rizzo.
`` Density dependence of the electric-field-gradient induced birefringence of the helium, neon and argon gases''.
Submitted to Mol. Phys.

S. Coriani, A. Halkier, J. Gauss, D. Jonsson, A. Rizzo, O. Christiansen.
``On the electric-field-gradient induced birefringence and the molecular electric quadrupole moments of CO, N₂O and OCS''.
Submitted to J. Chem. Phys.

A. Rizzo, S. Coriani.
``Jones birefringence in gases. Ab initio correlated results for atoms and linear molecules''.
In preparation.

Links:

DALTON Quantum Chemistry Program

Last update: December 1, 2002 (Webmaster: Sonia)