Themed collection Spectroscopy and dynamics of medium-sized molecules and clusters

The “Spectroscopy and dynamics of medium-sized molecules and clusters” themed issue is aimed to present state-of-the art experimental and theoretical spectroscopy and quantum dynamics.

Rotations are taken into account in the semiclassical Wigner description of photodissociation dynamics, thus making it applicable to realistic processes.

The efficiency and insight of global, polyad-based modeling in overtone spectroscopy and dynamics is demonstrated.

The interaction between He and coinage metals in their doublets P and D states was investigated with ab initio methods. The potentials were used in quantum simulations of exciplexes, supporting invoked mechanisms that explained effects due to metal post-excitation dynamics in liquid He and droplets.

Atomic selectivity in electron attachment to dihalobenzenes.

CO₂ absorption coefficients for calculations of radiative transfer in the atmospheres of Venus, Mars and Earth are reported and modelled for parallel and perpendicular bands affected by Coriolis resonances.

We investigated the quantum Wigner distribution and infrared spectrum of a model of proton transfer using Langevin dynamics coupled to a quantum thermal bath.

This theoretical study provides the physically reasonable structures of the microhydrated thymine clusters, from the mono- to the penta-hydrated species, by the exploration of their B3LYP and B3LYP-D PES using a global search algorithm.

We report a combined theoretical and microwave spectroscopy study of the internal dynamics of the benzene dimer, a benchmark system for dispersion forces.

Selective aggregation of 1-indanol is revealed using a three-fold IR/UV, FTIR and Raman approach to the OH stretching mode.

The second overtone NH-stretching transition is detected in the MeOH–DMA complex and used to determine the equilibrium constant.

The exchange interaction energy ratios of satellite states between various ionization sites in small Xe clusters are shown to reflect the ratios of the coordination numbers of corner/edge/face/bulk atoms.

We present the first detailed analysis of the IR-spectra of ¹²CH₄ from 2.1 to 1.6 μm. New high resolution FTIR spectra at 80 and 300 K combined with improved theoretical modeling allowed extended quantum assignments.

Light-induced charge transfer in 2-phenylindole requires a twist of the indole ring.

Critically evaluated rotational–vibrational line positions and energy levels, with associated critically reviewed labels and uncertainties, are reported for two deuterated isotopologues of the H₃⁺ molecular ion: H₂D⁺ and D₂H⁺.

We report global calculations of rovibrational spectra and dipole transition intensities of methane up to J = 25. This work is a first step toward the theoretical interpretation of numerous methane bands which remain still unassigned and detailed line-by-line absorption/emission spectra analyses for atmospheric and planetological applications.

Representation of the isodensity surface (cutoff: 0.005) of the spin density distributions for the ²Σ/²Π electronic ground state of BrMCl (M = Cu, Ag, Au).

The IR emission spectroscopy of naphthalene and its singly- and doubly-dehydrogenated radicals has been modeled using kinetic Monte Carlo simulations, taking into account the various relaxation pathways of radiative emission and hydrogen loss.

A method for calculating Raman and IR spectra including anharmonicity at the level of VCC is developed and explored.

Fully consistent interpretation and integration of experimental properties for all low-energy conformers of glycine by a state-of-the-art quantum-mechanical approach.

The high-spin multiplicity of quantum rings of ³He atoms drastically changes the spectrum of the rotating dopant inside.

With the purpose of providing some clues that could encourage the spectral recordings of propane and various monodeuterated and ¹³C isotopologues and also to explore their far infrared spectra at low temperatures, the energy levels corresponding to their three lowest frequency modes are determined variationally using a flexible model in three dimensions.

Using synchrotron radiation, we performed the rotationally resolved Fourier transform infrared absorption spectroscopy of three bands of naphthalene C₁₀H₈, namely ν₄₆-0 (centered at 782 cm⁻¹, 12.7 μm), ν₄₇-0 (centered at 474 cm⁻¹, 21 μm), and ν₄₈-0 (centered at 167 cm⁻¹, 60 μm).

A room-temperature line list for SO₃ is presented in a form suitable for standard atmospheric and planetary spectroscopic databases.

The lowest energy conformer of linalool, an acyclic monoterpene and the main component of lavender oil, has been observed in the gas-phase.

Validation of explicitly correlated coupled cluster methods for the generation of PESs of Renner–Teller and quasi-linear tetratomic charge transfer complexes.

Anharmonic spectra were computed directly from DFT data to assign adsorption configuration of acetic acid on TiO₂.

The complex electronic structure and spectroscopic properties of NIR fluorescence probes are investigated and rationalized using DFT and TD-DFT approaches.

3-Mode coupling terms in multi-mode expansions of potential energy surfaces can be modeled using electron density fragmentation.

CCSD(T)-F12/aug-cc-pVTZ is recommended for the generation of multidimensional potential energy surfaces for scattering calculations and clustering.

The structure and bonding of nickel carbonyl cluster cations are studied by infrared photodissociation spectroscopy.