Molecular Quantum Dynamics

Regarding the dynamics activity, we use our home-made multi-layer G-MCTDH algorithm to study nuclear dynamics of polyatomic systems within the quantum mechanical formalism. The G-MCTDH scheme permits the separation of the nuclear degrees of freedom and the construction of a hierarchy, based on their degree of correlation. This way the computational resources needed are minimized. Moreover, the use of localized Gaussian functions as a basis for the wavepacket propagation permits the calculation of the relevant potentials (which may comprise more than one coupled electronic states) on the fly.

REACTION KINETICS

Regarding the kinetics activity, we perform calculations of the rate constants of gas phase polyatomic reactions, especially of astrochemical interest. To this scope, we use a home made Rice-Ramsperger- Kassel-Marcus (RRKM) program, coupled with master equation resolution in order to cover complex reaction networks. After a suitable Boltzmann averaging, rate constants for the formation of various species are produced as functions of temperature, ready to be used in astrochemical models.

Publications

  • D. Skouteris, V. Barone A NEW GAUSSIAN MCTDH PROGRAM: IMPLEMENTATION AND VALIDATION ON THE LEVELS OF THE WATER AND GLYCINE MOLECULES Journal of Chemical Physics, 140 , 244104 (2014).
  • F. Vazart, D. Calderini, D. Skouteris, C. Latouche, V. Barone RE-ASSESSMENT OF THE THERMODYNAMIC, KINETIC AND SPECTROSCOPIC FEATURES OF CYANOMETHANIMINE DERIVATIVES: A FULL ANHARMONIC PERTURBATIVE TREATMENT Journal of Chemical Theory and Computation, 11, 1165 (2015).
  • F. Vazart, C. Latouche, D. Skouteris, N. Balucani, V. Barone CYANOMETHANIMINE ISOMERS IN COLD INTERSTELLAR CLOUDS: INSIGHTS FROM ELECTRONIC STRUCTURE AND KINETICS CALCULATIONS Astrophysical Journal, 810, 2, 111 (2015).
  • D. Skouteris, V. Barone NONADIABATIC PHOTODYNAMICS OF PHENOL ON A REALISTIC POTENTIAL ENERGY SURFACE BY A NOVEL MULTILAYER GAUSSIAN MCTDH PROGRAM Chemical Physics Letters, 636, 15 (2015).
  • V. Barone, C. Latouche, D. Skouteris, F. Vazart, N. Balucani, C. Ceccarelli, B. Lefloch GAS PHASE FORMATION OF THE PREBIOTIC MOLECULE FORMAMIDE: INSIGHTS FROM NEW QUANTUM COMPUTATIONS Monthly Notices of the Royal Astronomical Society Letters, 453, 1, L31 (2015).
  • D. Skouteris, D. Calderini, V. Barone METHODS FOR CALCULATING PARTITION FUNCTIONS OF MOLECULES INVOLVING LARGE AMPLITUDE AND/OR ANHARMONIC MOTIONS Journal of Chemical Theory and Computation, 12, 1011 (2016).
  • T. F. da Cunha, D. Calderini, D. Skouteris ANALYSIS OF PARTITION FUNCTIONS FOR METALLOCENES: FERROCENE, RUTHENOCENE AND OSMOCENE Journal of Physical Chemistry A, 120, 5282 (2016).
  • D. Skouteris TIME DEPENDENT CALCULATIONS ON SYSTEMS OF CHEMICAL INTEREST: DYNAMICAL AND KINETIC APPROACHES International Journal of Chemical Physics, 116, 1618 (2016).
  • F. Vazart, D. Calderini, C. Puzzarini, D. Skouteris, V. Barone STATE OF THE ART THERMOCHEMICAL AND KINETIC COMPUTATIONS FOR ASTROCHEMICAL COMPLEX ORGANIC MOLECULES: FORMAMIDE FORMATION IN COLD INTERSTELLAR CLOUDS AS A CASE STUDY Journal of Chemical Theory and Computation, 12, 5385 (2016).
  • D. Skouteris, F. Vazart, C. Ceccarelli, N. Balucani, C. Puzzarini, V. Barone NEW QUANTUM CHEMICAL COMPUTATIONS OF FORMAMIDE DEUTERATION SUPPORT GAS- PHASE FORMATION OF THIS PREBIOTIC MOLECULE Monthly Notices of the Royal Astronomical Society, 468, L1-L5 (2017).

People

Dimitrios Skouteris

Researcher
Palazzo D'Ancona - Office 2.1
Scuola Normale Superiore, Pisa
dimitrios.skouteris@sns.it


Sergio Rampino

Post Doc
Palazzo D'Ancona - Office 2.6
Scuola Normale Superiore, Pisa
sergio.rampino@sns.it


Fanny Vazart

PhD student
Palazzo D'Ancona - Office 2.6
Scuola Normale Superiore, Pisa
fanny.vazart@sns.it


Serena Manti

Post Doc
Palazzo D'Ancona - Office 2.6
Scuola Normale Superiore, Pisa
serena.manti@sns.it