The role of precursor states in the stereo-dynamics of elementary processes

Falcinelli, Stefano; Cappelletti, David; Vecchiocattivi, Franco; Pirani, Fernando

doi:10.1039/d3cp00239j

Cited by 6 publications

(2 citation statements)

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“…This topic is of interest in fundamental research, focused on the rationalization of the transition from a van der Waals (vdW) to a chemical bond 6,7 and on assessing the role of the weakly bound precursor state in the stereo-dynamics of elementary processes. 8 Moreover, the detailed knowledge of weak intermolecular forces is also of interest in applied research, addressed to prepare systems for nano-material applications and crystal engineering, to design new drugs and to control supra-molecular chemistry, 3,4 the development of lasers, 9–12 chiral selectivity and biochemistry. 13–15 Such forces also drive the dynamics of elementary energy transfer processes, as these promoting vibration–vibration, vibration–rotation, vibration–translation, and vibration–electronic transitions occur in the gas phase, in plasmas, and at gas–liquid and gas–surface inter-phases.…”

Section: Introductionmentioning

confidence: 99%

“…A remarkable property of Q ( v ), when measured under appropriate experimental conditions (see Section 2 below), is its dependence on the absolute scale of the effective interaction strength. 7,8,40–44 In particular, the most relevant driving line of our effort has been used to carry out molecular beam (MB) scattering experiments under the same conditions, adopting high resolution in a scattering angle and a collision velocity, in order to resolve the amplitude and frequency of oscillating patterns in the measured Q ( v ) that arise from quantum interference effects modulating the probability of single collision events. As it is well known, such effects are directly controlled by basic features of the interaction driving two-body collisions.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

The dawn of hydrogen and halogen bonds and their crucial role in collisional processes probing long-range intermolecular interactions

Cappelletti,

Falcinelli,

Pirani

2024

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The dawn of hydrogen and halogen bonds and their crucial role in collisional processes probing long-range intermolecular interactions

Cappelletti,

Falcinelli,

Pirani

2024

Phys. Chem. Chem. Phys.

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Revisiting Numerical Solutions of Weakly Bound Noble Gases’ Vibrational Energy Levels Modeled by the Improved Lennard‐Jones Potential

Bramastya Apriliyanto,

Lombardi,

Mancini

et al. 2024

ChemPhysChem

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We revisit the numerical solutions of vibrational eigenstates of weakly bound homonuclear and heteronuclear noble gas pairs by applying a Fortran program based on the Numerov method. The harmonic, Lennard‐Jones (LJ), and Improved Lennard‐ Jones (ILJ) potential models have been implemented to represent the potential energy curves (PECs). The obtained vibrational energies spectrum was tested on the experimental data and accurate ab initio calculations at CCSD(T)/CBS level. The vibrational eigenvalues and eigenfunctions can be reproduced accurately within the ILJ potential model. Moreover, considering from the calculated lifetime of van der Waals (vdW) complexes, the implementation of ILJ rather than standard LJ potential model has a significant impact on the systems dynamics by providing more representative atomic trajectories when the function is incorporated in force fields for molecular dynamics (MD) simulations. Overall, the ILJ function is the best suited potential model for the representation of vibrational motions and the determination of vibrational energy levels of weakly bound systems, both at equilibrium and non‐equilibrium conditions

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Intermolecular interactions and the weakly bound precursor states of elementary physicochemical processes

Pirani,

Falcinelli,

Vecchiocattivi

et al. 2023

Rend. Fis. Acc. Lincei

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This study concerns the importance of the precursor (or pre-reactive) state of elementary physicochemical processes whose basic features, as structure, stability, and trapping effect of reagents, are controlled by the balance of intermolecular forces that arise at long range and operate at intermediate and short separation distances. The detailed formulation of such forces, determining formation probability and dynamical evolution of the precursor state, is of relevance in molecular science and difficult to be treated by quantum chemistry. Such a problem has been tackled by us exploiting the phenomenological approach, which employs semi-empirical and empirical formulas to represent strength, range and angular dependence of the leading interaction components involved. In addition to the study of transport phenomena, part of the attention is addressed to chemi-ionization (or Penning ionization) reactions for which neutral reagents lead to atomic and/or molecular ions plus electrons as products. Chemi-ionizations are bimolecular processes occurring in several environments of interest, where a reagent is a species, formed in excited-metastable electronic states by collisions with energetic electrons or cosmic rays. For such reactions all crucial electronic rearrangements, affecting stability and evolution of the weakly bound precursor state, here coincident with the reaction transition state, are characterized with a high detail. The results of the present study are of interest for many other processes, whose precursor states and their relevant features are difficult to characterize, often masked by several other effects. Graphical abstract

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The role of precursor states in the stereo-dynamics of elementary processes

Abstract: The present Perspective Review focuses on the role of the precursor state, controlling the dynamical evolution of elementary processes, whose structure and stability are often difficult to characterize on quantitative...

Cited by 6 publications

References 166 publications

The dawn of hydrogen and halogen bonds and their crucial role in collisional processes probing long-range intermolecular interactions

The dawn of hydrogen and halogen bonds and their crucial role in collisional processes probing long-range intermolecular interactions

Revisiting Numerical Solutions of Weakly Bound Noble Gases’ Vibrational Energy Levels Modeled by the Improved Lennard‐Jones Potential

Intermolecular interactions and the weakly bound precursor states of elementary physicochemical processes

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