Nico Sanna

CINECA, SCAI, Faculty Member

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Cardiff University

AmirKabir University Of Technology

Edoardo Apra

Pacific Northwest National Laboratory

Rmaheshkaran Mahesh

Pondicherry Engineering College

University of Pavia

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Papers by Nico Sanna

The role of computer technology in applied computational chemical-physics

by Nico Sanna and Mario Rosati

Computer Physics Communications, 2001

In this paper we would discuss the increasing role played by the past and upcoming silicon techno... more In this paper we would discuss the increasing role played by the past and upcoming silicon technology in solving real computational applications' cases in correlated scientific fields ranging from quantum chemistry, materials science, atomic and molecular physics and bio-chemistry. Although the wide range of computational applications of computer technology in this areas does not permit to have a full rationale of its present and future role, some basic features appear to be so clearly defined that an attempt to find common numerical behaviours become now feasible to be exploited.

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Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution

by Andrea Amadei, Marco D'Abramo, and Nico Sanna

Physical Chemistry Chemical Physics, 2006

Assessment of the perturbed matrix method (PMM) ability in reproducing valence UV absorption spec... more Assessment of the perturbed matrix method (PMM) ability in reproducing valence UV absorption spectra is carried out on two model systems: 1,2,3-triazine in methanol solution and uracil in water solution. Results show that even using the simplest definition of the quantum center, i.e. the portion of the system explicitly treated quantum mechanically, PMM provides rather good results. This paper further confirms the possibility of using PMM as a theoretical-computational tool, complementary to other methodologies, for addressing the electronic properties in molecular systems of high complexity.

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FTIR matrix isolation and ab initio investigations of the Si 2N and BNSi molecules

Chem Phys Lett, 2001

The equilibrium vapors produced when silicon nitride is heated in a boron nitride (BN) Knudsen ce... more The equilibrium vapors produced when silicon nitride is heated in a boron nitride (BN) Knudsen cell over a temperature range of 1500-2300 K were analyzed by FTIR matrix isolation technique. An absorption at 910 cm-1 is assigned as the antisymmetric stretching mode of the symmetric linear molecule SiNSi, in good agreement with ab initio calculations. A pair of doublets in the absorption spectrum at 1548.5/1544.6 cm-1 and 1528.0/1523.6 cm-1 are assigned to the 10B- N and 11B- N stretching modes of the linear BNSi molecule, on the basis of the relative intensities of the isotopic features. Again, these vibrational frequencies are in good agreement with ab initio results.

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Computed elastic cross sections and angular distributions of low-energy electron scattering from gas phase C60 fullerene

Journal of Physics B Atomic Molecular and Optical Physics, May 14, 1999

We have investigated the low-energy (0-30 eV) behaviour of electrons elastically scattered by C60... more We have investigated the low-energy (0-30 eV) behaviour of electrons elastically scattered by C60 fullerene in the gas phase by employing a non-empirical model interaction constructed from first principles and by solving the body-fixed coupled scattering equations for the collision process. The results show evidence for a highly structured behaviour of the total elastic cross sections over the examined energy range and suggest the presence of numerous metastable states associated with single-particle resonances occurring during the collision. The corresponding angular distributions are also evaluated at various angles and for several collision energies, showing the presence of specific resonances that were also suggested by earlier experimental findings.

A Generalized Single Centre Approach for Treating Electron Scattering from Polyatomic Molecules

Application of Parallel Computers to Electron Molecule Scattering Calculations

ABSTRACT

Low-energy electron and positron scattering from C60: A progress report on calculations

ABSTRACT

A Model Adiabatic Potential to Study Shapes and Locations of Single Particle Resonances: The Case of Electron-Ozone Scattering

Angular distributions and rotational excitations for electron scattering from ozone molecules

Physical Review A, 1998

Ab initio quantum scattering calculations are carried out for the O3 molecule, in its ground elec... more Ab initio quantum scattering calculations are carried out for the O3 molecule, in its ground electronic state, from which low-energy electrons are scattered in the gas phase. The results of the computations are compared with the existing experimental angular distributions for elastic (rotationally summed) scattering processes and for rotationally inelastic cross sections. The agreement of the present calculations with the

Control and error recovery of Petri net models with event observers

Ab initio geometries and vibrational frequencies of coordination structures of inorganic ion-pairs

Journal of Molecular Structure: THEOCHEM, 1992

... We have undertaken a systematic study of ion-pairs [9-11] and radical Correspondence to: L, B... more

Electron-Attachment Resonances of Glycine Zwitterions from Quantum Scattering Calculations: Modeling Macrosolvation Effects

The Journal of Physical Chemistry B, 2006

A computational study of the quantum dynamics for low-energy electrons scattered by the isolated ... more A computational study of the quantum dynamics for low-energy electrons scattered by the isolated zwitterionic species of the glycine molecule is carried out using a model interaction potential described in the main text. The macroscopic effects of water solvation on the target molecule in the electron scattering problem are described through a continuum polarizable model (CPCM) which modifies the target molecular structure. In such a way, realistic molecular orbitals depicting the glycine zwitterion in solution are used to model the electron-molecule interaction. The results of the calculations indicate the presence of five different transient negative ions (TNIs) formed at energies from the threshold and up to about 6 eV. Although no nuclear motion was explicitly considered in the ensuing decay processes, the analysis of the nodal structures and density distributions for the resonant excess electron wavefunctions over the molecular space suggests possible anionic fragmentations that produce (Gly-H)-, H-, -CO2-, and -NH3. The likely consequences of such releases into the medium are briefly discussed.

H- Desorption from Uracil via Metastable Electron Capture

Physical Review Letters, 2004

In this Letter we report an analysis of the quantum dynamics for the scattering of slow electrons... more In this Letter we report an analysis of the quantum dynamics for the scattering of slow electrons off uracil molecules, leading to the formation of a trapped, metastable anionic state at around 9 eV of energy. This resonant state is seen to be capable of describing an anionic molecular precursor which can explain the desorption of the H- species observed in experiments on film deposited uracil samples.

Dynamical decoupling in the quantum calculations of transport coefficients

Molecular Physics, 1991

Page 1. MOLECULAR PHStCS, 1991, VOL. 74, No. 5, 1071-1087 Dynamical decoupling in the quantum ca... more

Dynamical decoupling in the calculations of transport coefficients

Molecular Physics, 1993

... By FA GIANTURCOt, N. SANNA and S. SERNA~ Department of Chemistry, The University of Rome, Cit... more

Calculation of integral cross sections for vibrationally inelastic electron-methane scattering

Journal of Physics B: Atomic, Molecular and Optical Physics, 1995

Integral cross sections are presented for vibrationally inelastic electron-methane scattering. Th... more Integral cross sections are presented for vibrationally inelastic electron-methane scattering. They were calculated by a method which is an extension of the single-centre expansion approach previously applied by us to elastic electron-molecule scattering. The scattering wavefunction is first calculated within the adiabatic nuclei approximation, and is then substituted once into the Lippmann-Schwinger equation in order to correct for non-adiabaticity. This yields inelastic cross sections in good overall agreement with experiment. Threshold peaks are found in the cross sections for excitation of the infrared active modes. The results show that our method is a promising approach with which to investigate the inelastic scattering of electrons from polyatomic molecules.

The Ramsauer minimum of methane

Journal of Physics B: Atomic, Molecular and Optical Physics, 1995

Vibrationally elastic, rotationally-summed cross Sections for electron collisions with CH, are ca... more Vibrationally elastic, rotationally-summed cross Sections for electron collisions with CH, are calculated with ob irtrlio static+exchange (SE) interactions and using a symmetry-adapted, single-centre expansion (SCE) representation for the close-mupled (cc) equations. The dynamical correlation forces are included through a local density-functional theory (DFT) approach. Both integral and differential cross sections are calculated at the Ramsauer-Townsend (RT) minimum and at energies close to it, Comparisons with experiments and with previous calculations show that the present approach exhibits one of the best overall accords with measurements while still keeping the comoutational effort within modest limits,

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The separable representation of exchange in electron scattering from polyatomic targets

Journal of Physics B: Atomic, Molecular and Optical Physics, 2000

ABSTRACT

Electron and positron scattering from halogenated methanes: a comparison of elastic cross sections

Journal of Physics B: Atomic, Molecular and Optical Physics, 2000

ABSTRACT

Computed elastic cross sections and angular distributions of low-energy electron scattering from gas phase C 60 fullerene

Journal of Physics B: Atomic, Molecular and Optical Physics, 1999

ABSTRACT

The role of computer technology in applied computational chemical-physics

by Nico Sanna and Mario Rosati

Computer Physics Communications, 2001

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Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution

by Andrea Amadei, Marco D'Abramo, and Nico Sanna

Physical Chemistry Chemical Physics, 2006

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FTIR matrix isolation and ab initio investigations of the Si 2N and BNSi molecules

Chem Phys Lett, 2001

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Computed elastic cross sections and angular distributions of low-energy electron scattering from gas phase C60 fullerene

Journal of Physics B Atomic Molecular and Optical Physics, May 14, 1999

A Generalized Single Centre Approach for Treating Electron Scattering from Polyatomic Molecules

Application of Parallel Computers to Electron Molecule Scattering Calculations

ABSTRACT

Low-energy electron and positron scattering from C60: A progress report on calculations

ABSTRACT

A Model Adiabatic Potential to Study Shapes and Locations of Single Particle Resonances: The Case of Electron-Ozone Scattering

Angular distributions and rotational excitations for electron scattering from ozone molecules

Physical Review A, 1998

Control and error recovery of Petri net models with event observers

Ab initio geometries and vibrational frequencies of coordination structures of inorganic ion-pairs

Journal of Molecular Structure: THEOCHEM, 1992

... We have undertaken a systematic study of ion-pairs [9-11] and radical Correspondence to: L, B... more

Electron-Attachment Resonances of Glycine Zwitterions from Quantum Scattering Calculations: Modeling Macrosolvation Effects

The Journal of Physical Chemistry B, 2006

H- Desorption from Uracil via Metastable Electron Capture

Physical Review Letters, 2004

Dynamical decoupling in the quantum calculations of transport coefficients

Molecular Physics, 1991

Page 1. MOLECULAR PHStCS, 1991, VOL. 74, No. 5, 1071-1087 Dynamical decoupling in the quantum ca... more

Dynamical decoupling in the calculations of transport coefficients

Molecular Physics, 1993

... By FA GIANTURCOt, N. SANNA and S. SERNA~ Department of Chemistry, The University of Rome, Cit... more

Calculation of integral cross sections for vibrationally inelastic electron-methane scattering

Journal of Physics B: Atomic, Molecular and Optical Physics, 1995

The Ramsauer minimum of methane

Journal of Physics B: Atomic, Molecular and Optical Physics, 1995

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The separable representation of exchange in electron scattering from polyatomic targets

Journal of Physics B: Atomic, Molecular and Optical Physics, 2000

ABSTRACT

Electron and positron scattering from halogenated methanes: a comparison of elastic cross sections

Journal of Physics B: Atomic, Molecular and Optical Physics, 2000

ABSTRACT

Computed elastic cross sections and angular distributions of low-energy electron scattering from gas phase C 60 fullerene

Journal of Physics B: Atomic, Molecular and Optical Physics, 1999

ABSTRACT

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