Structural Properties and Torsional Dynamics of Peroxides and Persulfides

Maciel, Glauciete S.; Bitencourt, Ana Carla P.; Ragni, Mirco; Grossi, Gaia; Aquilanti, Vincenz̊o

doi:10.1007/978-90-481-2985-0_5

Cited by 4 publications

(2 citation statements)

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“…The system is defined in a Cartesian coordinate framework, whose origin is the instantaneous center‐of‐mass of the molecule, and the z axis is the Jacobi vector. The internal torsional motion around the BB bond is actually best described as a rotation of the two AB radicals around the z axis, joining their centers of mass 55–57.…”

Section: Examplesmentioning

confidence: 99%

Spherical and hyperspherical representation of potential energy surfaces for intermolecular interactions

Palazzetti

Elango

Lombardi

et al. 2010

Int J of Quantum Chemistry

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The definition of a proper set of coordinates is desirable for the representation of the potential energy surfaces that accounts faithfully also for the symmetry properties of the systems. The expansion in harmonics corresponding to spherical and hyperspherical mapping for atomic and molecular interactions is considered in the present article. The choice of a few but significant configurations, ''leading configurations,'' relies upon considerations about the geometrical features of the systems. Their minimal number depends on the symmetry property and on the number of coordinates of the problem, and allows us to determine the expansion moments of the interaction potentials, to be used for bound state and dynamical calculations. Here, we report an outlook of prescriptions for the choice of leading configurations, which provides the expansion of the potential energy surface for interacting closed shell systems, such as linear-molecule-linear-molecule, floppymolecule-rare-gas-atom, and nonlinear-molecule-linear-molecule.

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Section: Examplesmentioning

confidence: 99%

Spherical and hyperspherical representation of potential energy surfaces for intermolecular interactions

Palazzetti

Elango

Lombardi

et al. 2010

Int J of Quantum Chemistry

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“…In previous work, we have extensively investigated peroxide and persulfide molecules stimulated by the interesting problem of large amplitude vibrations involving, in this case, the chirality change transitions associated with the torsional motions around the OO22 and SS23 bonds. A systematic series of quantum chemical studies has been undertaken on systems that play roles in biological and combustion chemistry, and in particular in the photochemistry of the minor components of the atmosphere24, specifically hydrogen peroxide25. Further studies regarded several systems obtained by substitutions of the hydrogens in H 2 O 2 by alkyl groups26 and halogens27 (for the analogous systems, H 2 S 2 and disulfides, see Ref.…”

Section: Introductionmentioning

confidence: 99%

Simulation of oriented collision dynamics of simple chiral molecules

Lombardi

Palazzetti

Maciel

et al. 2011

Int J of Quantum Chemistry

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ABSTRACT:With the aim of illustrating computationally the mechanism of chiral discrimination induced by molecular collisions, we present results of extensive classical dynamics simulations of oriented collisions of rare gas atoms with prototypical chiral molecules, such as hydrogen peroxide and hydrogen persulfide. Models for the intermolecular and intramolecular interactions are based on previous quantum chemical calculations. The phenomenon of right-left asymmetry in scattering directions is documented both by exemplary single trajectories and by angular distributions obtained by statistical averagings.

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