Themed collection Spectroscopy and dynamics of medium-sized molecules and clusters
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Editorial of the PCCP themed issue “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.
New insights into the semiclassical Wigner treatment of photodissociation dynamics
Rotations are taken into account in the semiclassical Wigner description of photodissociation dynamics, thus making it applicable to realistic processes.
spectroscopy and dynamics: a polyad-based perspective
The efficiency and insight of global, polyad-based modeling in overtone spectroscopy and dynamics is demonstrated.
Coinage metal exciplexes with helium atoms: a theoretical study of M*(2L)Hen (M = Cu, Ag, Au; L = P,D)
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 dissociative
electron attachment to dihalobenzenes
Atomic selectivity in electron attachment to dihalobenzenes.
Experimental and theoretical studies of CO2
spectra for planetary atmosphere modelling: region 600–9650 cm−1 and pressures up to 60 atm
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.
Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to
proton transfer spectroscopy
We investigated the quantum Wigner distribution and infrared spectrum of a model of proton transfer using Langevin dynamics coupled to a quantum thermal bath.
Structural investigation of microhydrated thymine clusters and vibrational study of isolated and aqueous forms of
thymine using DFT level of theory
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.
Unraveling the internal dynamics of the
benzene dimer: a combined theoretical and microwave spectroscopy study
We report a combined theoretical and microwave spectroscopy study of the internal dynamics of the benzene dimer, a benchmark system for dispersion forces.
Chirality-dependent balance between hydrogen bonding and London dispersion in isolated (±)-1-indanol clusters
Selective aggregation of 1-indanol is revealed using a three-fold IR/UV, FTIR and Raman approach to the OH stretching mode.
Fundamental and overtone vibrational spectroscopy, enthalpy of hydrogen bond formation and equilibrium constant determination of the methanol–dimethylamine complex
The second overtone NH-stretching transition is detected in the MeOH–DMA complex and used to determine the equilibrium constant.
Structural characterization of small Xe clusters using their 5s correlation satellite electron
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.
spectroscopy and the first global analysis of the Tetradecad region of methane 12CH4
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.
Using high resolution
electronic spectroscopy to probe the effects of ring twist on charge transfer in 2-phenylindole and N-phenylcarbazole
Light-induced charge transfer in 2-phenylindole requires a twist of the indole ring.
MARVEL analysis of the rotational–vibrational states of the molecular ions H2D+ and D2H+
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+.
First principles intensity calculations of the methane rovibrational
spectra in the infrared up to 9300 cm−1
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.
Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au)
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).
Effects of hydrogen dissociation on the infrared emission spectra of
naphthalene: theoretical modeling
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 band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation
A method for calculating Raman and IR spectra including anharmonicity at the level of VCC is developed and explored.
Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine
Fully consistent interpretation and integration of experimental properties for all low-energy conformers of glycine by a state-of-the-art quantum-mechanical approach.
Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem
The high-spin multiplicity of quantum rings of 3He atoms drastically changes the spectrum of the rotating dopant inside.
Highly correlated ab initio study of the low frequency modes of
propane and various monosubstituted isotopologues containing D and 13C
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.
infrared spectrum of naphthalene characterized by high resolution synchrotron FTIR spectroscopy and anharmonic DFT calculations
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).
An ab initio variationally computed room-temperature line list for 32S16O3
A room-temperature line list for SO3 is presented in a form suitable for standard atmospheric and planetary spectroscopic databases.
A touch of lavender: gas-phase structure and dynamics of the monoterpene linalool validated by microwave spectroscopy
The lowest energy conformer of linalool, an acyclic monoterpene and the main component of lavender oil, has been observed in the gas-phase.
Generation of full dimensional potential energy surfaces for atmospherically important charge transfer tetratomic complexes: the case of the OMgOO+ radical cation
Validation of explicitly correlated coupled cluster methods for the generation of PESs of Renner–Teller and quasi-linear tetratomic charge transfer complexes.
Anharmonic vibrations of the carboxyl group in
acetic acid on TiO2: implications for adsorption mode assignment in dye-sensitized solar cells
Anharmonic spectra were computed directly from DFT data to assign adsorption configuration of acetic acid on TiO2.
Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT
The complex electronic structure and spectroscopic properties of NIR fluorescence probes are investigated and rationalized using DFT and TD-DFT approaches.
Modeling of high-order terms in potential energy surface expansions using the reference-geometry Harris–Foulkes method
3-Mode coupling terms in multi-mode expansions of potential energy surfaces can be modeled using electron density fragmentation.
On the accuracy of explicitly correlated methods to generate potential energy surfaces for scattering calculations and clustering: application to the HCl–He complex
CCSD(T)-F12/aug-cc-pVTZ is recommended for the generation of multidimensional potential energy surfaces for scattering calculations and clustering.
spectra of mass selected homoleptic nickel carbonyl cluster cations in the gas phase
The structure and bonding of nickel carbonyl cluster cations are studied by infrared photodissociation spectroscopy.
About this collection
The "Spectroscopy and dynamics of medium-sized molecules and clusters: Theory, experiment and applications" themed issue is aimed to present state-of-the art experimental and theoretical spectroscopy and quantum dynamics. Guest edited by Majdi Hochlaf, David Lauvergnat and Roberto Linguerri.